From 5edd886ef0adf59268d49104c347fe1efaaad1d0 Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Thu, 25 Mar 2021 16:40:30 +0100 Subject: [PATCH] removing old files --- parser/old/.gitignore | 9 - parser/old/Config_Fortran/Makefile | 34 - parser/old/Config_Fortran/README.md | 164 -- parser/old/Config_Fortran/benzene.xyz | 14 - parser/old/Config_Fortran/example_1.f90 | 138 -- parser/old/Config_Fortran/example_1_input.cfg | 29 - .../old/Config_Fortran/example_1_output.cfg | 48 - parser/old/Config_Fortran/example_1_output.md | 74 - parser/old/Config_Fortran/example_2.f90 | 39 - parser/old/Config_Fortran/example_2_input.cfg | 25 - .../old/Config_Fortran/example_2_output.cfg | 26 - parser/old/Config_Fortran/example_2_output.md | 38 - parser/old/Config_Fortran/m_config.f90 | 1445 ----------------- parser/old/LICENSE | 674 -------- parser/old/Makefile | 34 - parser/old/README.md | 164 -- parser/old/benzene.xyz | 14 - parser/old/example_1.f90 | 138 -- parser/old/example_1_input.cfg | 31 - parser/old/example_1_output.cfg | 48 - parser/old/example_1_output.md | 74 - parser/old/example_2.f90 | 39 - parser/old/example_2_input.cfg | 25 - parser/old/m_config.f90 | 1441 ---------------- 24 files changed, 4765 deletions(-) delete mode 100644 parser/old/.gitignore delete mode 100644 parser/old/Config_Fortran/Makefile delete mode 100644 parser/old/Config_Fortran/README.md delete mode 100644 parser/old/Config_Fortran/benzene.xyz delete mode 100644 parser/old/Config_Fortran/example_1.f90 delete mode 100644 parser/old/Config_Fortran/example_1_input.cfg delete mode 100644 parser/old/Config_Fortran/example_1_output.cfg delete mode 100644 parser/old/Config_Fortran/example_1_output.md delete mode 100644 parser/old/Config_Fortran/example_2.f90 delete mode 100644 parser/old/Config_Fortran/example_2_input.cfg delete mode 100644 parser/old/Config_Fortran/example_2_output.cfg delete mode 100644 parser/old/Config_Fortran/example_2_output.md delete mode 100644 parser/old/Config_Fortran/m_config.f90 delete mode 100644 parser/old/LICENSE delete mode 100644 parser/old/Makefile delete mode 100644 parser/old/README.md delete mode 100644 parser/old/benzene.xyz delete mode 100644 parser/old/example_1.f90 delete mode 100644 parser/old/example_1_input.cfg delete mode 100644 parser/old/example_1_output.cfg delete mode 100644 parser/old/example_1_output.md delete mode 100644 parser/old/example_2.f90 delete mode 100644 parser/old/example_2_input.cfg delete mode 100644 parser/old/m_config.f90 diff --git a/parser/old/.gitignore b/parser/old/.gitignore deleted file mode 100644 index 214d274..0000000 --- a/parser/old/.gitignore +++ /dev/null @@ -1,9 +0,0 @@ -.DS_Store -*.mod -*.o -test_m_config -*.a -example_1 -example_2 -/example_2_output.cfg -/example_2_output.md diff --git a/parser/old/Config_Fortran/Makefile b/parser/old/Config_Fortran/Makefile deleted file mode 100644 index e139e6a..0000000 --- a/parser/old/Config_Fortran/Makefile +++ /dev/null @@ -1,34 +0,0 @@ -# Use gfortran unless already defined -F90 ?= ifort - -ifeq ($(F90), gfortran) - FFLAGS ?= -O2 -g -std=f2008 -Wall -Wextra -else ifeq ($(F90), ifort) - FFLAGS := -O2 -stand f08 -warn all -endif - -OBJS := m_config.o -LIB := libconfig_fortran.a -EXAMPLES := example_1 example_2 - -.PHONY: all test clean - -all: $(LIB) $(EXAMPLES) - -$(LIB): $(OBJS) - $(RM) $@ - $(AR) rcs $@ $^ - -clean: - $(RM) $(EXAMPLES) m_config.o m_config.mod $(LIB) - -# Dependency information -$(EXAMPLES): m_config.o - -# How to get .o object files from .f90 source files -%.o: %.f90 - $(F90) -c -o $@ $< $(FFLAGS) - -# How to get executables from .o object files -%: %.o - $(F90) -o $@ $^ $(FFLAGS) diff --git a/parser/old/Config_Fortran/README.md b/parser/old/Config_Fortran/README.md deleted file mode 100644 index f67ad2e..0000000 --- a/parser/old/Config_Fortran/README.md +++ /dev/null @@ -1,164 +0,0 @@ -# config_fortran - -A configuration file parser for Fortran. The intended usage is as follows: - -1. You create your configuration variables, by providing a default value and - a description. -2. You read in a text file in which new values are specified for (some of) the - variables. -3. You use the updated values in your program, so that there is no need to recompile. - -Steps 1 and 2 can also be reversed, so that you read in the configuration files -before specifying the variables. Variables can be of type integer, real, -logical/bool, or string, and they can also be an array of such types. - -## Example - -Suppose you want to use a grid of size `n_grid`, then you could do: - - integer :: n_grid - type(CFG_t) :: my_cfg - - call CFG_add(my_cfg, "grid_size", 1024, "Size of the grid") - call CFG_read_file(my_cfg, "my_input_file.txt") - call CFG_get(my_cfg, "grid_size", n_grid) - -Here, the default grid size will be 1024. If the file `my_input_file.txt` contains a line - - grid_size = 512 - -the actual grid size used in your program will be 512. It is also possible to -read the file first, and to combine the `add` and the `get`: - - integer :: n_grid = 1024 - type(CFG_t) :: my_cfg - - call CFG_read_file(my_cfg, "my_input_file.txt") - call CFG_add_get(my_cfg, "grid_size", n_grid, "Size of the grid") - -When parsing the input file, the variable `n_grid` will be stored as plain text, -since its type is not yet known. The call `CFG_add_get` converts it to the right -type. The files `example_1.f90` and `example_2.f90` provide further usage -examples. - -The current configuration can be stored in a file with `CFG_write`, which can -then be used as input again. It is also possible to write markdown files with -`CFG_write_markdown`. Writing to the special file name `"stdout"` causes the -configuration to be printed to the screen. By specifying the optional argument -`hide_unused=.true.`, only the variables whose value was used through a -`CFG_get` (or `CFG_add_get`) are included. - -## Command line arguments - -A routine `CFG_update_from_arguments` is included, which parses command line arguments. Currently, two types of arguments are supported, as shown in the examples below. - - # Read in two configuration files - ./my_program config_1.cfg config_2.cfg - - # Read in two variables - ./my_program -var_1=value -var_2=value - - # Read in an array of variables - ./my_program -var_2='value value' - - # Mix the above options - ./my_program config_1.cfg config_2.cfg -var_1=value -var_2=value - -Note that variable specifications should be preceded by a dash (`-`). - -## Configuration file syntax - -There are different types of lines: - -1. Blank lines, or lines only containing a comment (`# ...` or `; ...`), which are ignored. -2. Lines indicating the start of a category: `[category_name]` -3. Lines with an `=`-sign. If they are part of a user-defined category, they - should start with an indent. -4. Lines with a `+=` sign. For a scalar string variable, this will append to the - string. On an array, this will append an element to the array. On other types - of variables, this operation gives an error. - -An example of a configuration file is shown below - - age = 29 - name = John - - [weather] - temperature = 25.2 - humidity = 23.5 - - happy = .true. - - weather%temperature = 23.9 - -Note that `temperature` and `humidity` are indented, and that `happy` is not, -which means that `happy` is not part of weather (it is in the default unnamed -category). At least two spaces or a tab counts as indentation. Outside an indented -`[weather]` group, you can directly refer to its members by using e.g. -`weather%temperature`, as is done on the last line. To place variables in a -category, you add them like this: - - call CFG_add(my_cfg, "weather%temperature", 25.0_dp, "The temperature") - -Variables can also be arrays: - - name_of_variable = value1 [value2 value3 ...] # Optional comment - -The extra values `[value2 value3 ...]` are omitted for a scalar variable. You -can create variables of varying array size, by specifying `dynamic_size=.true.` -when creating a config variable: - - call CFG_add(my_cfg, "numbers", [1, 2], "Comment", dynamic_size=.true.) - -## Methods - -* `CFG_add`: Add a variable to the configuration -* `CFG_get`: Get the value of a variable -* `CFG_add_get`: First `CFG_add`, then `CFG_get` -* `CFG_check`: Check whether all variables read from files have been defined. - This is automatically performed on `CFG_write` and `CFG_write_markdown`. -* `CFG_get_size`: Get the array size of a variable -* `CFG_get_type`: Get the type of a variable -* `CFG_sort`: Sort the configuration (for faster lookup when there are many variables) -* `CFG_write`: Write the configuration to a standard text/config file, which can - be read in again. By default, only the variables that were used are printed. -* `CFG_write_markdown`: Write the configuration to a file in markdown format -* `CFG_read_file`: Read in a configuration file -* `CFG_update_from_arguments`: Read in the program's arguments as configuration files. -* `CFG_clear`: Clear config for reuse - -## Requirements - -A modern Fortran compiler that supports Fortran 2008. The included `Makefile` -was written for `gfortran` (the default) and `ifort`, which you can enable by -typing `make F90=ifort`. - -## Comparison to Fortran namelists - -Benefits of config_fortran: - -* You can read in (1D) arrays of unknown size -* Settings have documentation, and you can write "documented" output in text or markdown format -* If you don't want to use global variables, you have to open and read namelists in each module that requires parameters. I think it's nicer to read in a config_fortran type object once and pass that to the modules -* You can spread out settings over multiple files, which is convenient for setting up parameter studies (this can be done with namelists, but it's not trivial) -* Flexibility: although namelist implementations slightly differ, you cannot change them like you can config_fortran. Config_fortran for example allows to write only those settings that have been requested in a program. - -Benefits of namelist format: - -* More standard, although not completely the same for different vendors/versions yet -* Support for array(3) = ... syntax -* Support for array = 10*'dummy' syntax - -(*Of course, points 2 & 3 could easily be implemented in config_fortran*) - -## Alternatives - -* [libconfig](http://www.hyperrealm.com/libconfig/) (C/C++) -* [config4*](http://www.config4star.org/) (C/C++) -* [KRACKEN](http://www.urbanjost.altervista.org/LIBRARY/libCLI/arguments/src2015/krackenhelp.html) (Fortran argument parser) -* [FLAP](https://github.com/szaghi/FLAP) (Fortran 2003+ argument parser) -* [FiNeR](https://github.com/szaghi/FiNeR) (Fortran 2003+ config file parser) - -## TODO - -* Write tests diff --git a/parser/old/Config_Fortran/benzene.xyz b/parser/old/Config_Fortran/benzene.xyz deleted file mode 100644 index c45fd86..0000000 --- a/parser/old/Config_Fortran/benzene.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 -benzene example - C 0.00000 1.40272 0.00000 - H 0.00000 2.49029 0.00000 - C -1.21479 0.70136 0.00000 - H -2.15666 1.24515 0.00000 - C -1.21479 -0.70136 0.00000 - H -2.15666 -1.24515 0.00000 - C 0.00000 -1.40272 0.00000 - H 0.00000 -2.49029 0.00000 - C 1.21479 -0.70136 0.00000 - H 2.15666 -1.24515 0.00000 - C 1.21479 0.70136 0.00000 - H 2.15666 1.24515 0.00000 \ No newline at end of file diff --git a/parser/old/Config_Fortran/example_1.f90 b/parser/old/Config_Fortran/example_1.f90 deleted file mode 100644 index 9ca721d..0000000 --- a/parser/old/Config_Fortran/example_1.f90 +++ /dev/null @@ -1,138 +0,0 @@ -program test_m_config - use m_config - - integer, parameter :: dp = kind(0.0d0) - type(CFG_t) :: my_cfg - - ! Some dummy variables - real(dp), allocatable :: trial_energy(:) - integer :: n_reals - character(len=20) :: fmt_string - - character(len=20) :: sections - logical :: optimize_wavefunction, optimize_ci - logical :: optimize_jastrow, optimize_orbitals - - ! general block - character(len=100) :: title, filename, molecule - character(len=50) :: output_directory - character(len=50) :: pool - character(len=50) :: basis - character(len=50) :: pseudo - - ! mixed block - - character(len=20) :: unit - integer :: maximum_iterations - logical :: restart_vmc - - - - ! title and external files - call CFG_add(my_cfg, "title", "this/is/a/filename", & - "A string containing a filename") - - call CFG_add(my_cfg, "filename", "this/is/a/filename", & - "A string containing a filename") - - call CFG_add(my_cfg, "molecule", "h2o.xyz", & - "Molecule's coordinates in xyz file format") - - - - ! General block - call CFG_add(my_cfg, "general%output_directory", "./", & - "output directory") - - call CFG_add(my_cfg, "general%pool", "./pool", & - "a pool directory containing required files") - - call CFG_add(my_cfg, "general%basis", "./pool/basis", & - "a basis file with its location") - - call CFG_add(my_cfg, "general%pseudo", "./pool/pseudo", & - "a pseudopotential file with its location") - - - ! a block containing mixed data - call CFG_add(my_cfg, "mixed%unit", "eV", & - "Energy unit") - - call CFG_add(my_cfg, "mixed%maximum_iterations", 250, & - "Maximum iterations") - - call CFG_add(my_cfg, "mixed%trial_energy", (/13.37_dp, 13.40_dp, 13.80_dp , 14.00_dp /), & - "Trial energies", dynamic_size=.true.) - - call CFG_add(my_cfg, "mixed%restart_vmc", .true., & - "Restart VMC ? ") - - - ! optimization block logical - call CFG_add(my_cfg, "optimization_flags%optimize_wavefunction", .false., & - "optimize wavefunctions") - - call CFG_add(my_cfg, "optimization_flags%optimize_ci", .false., & - "optimize ci") - - call CFG_add(my_cfg, "optimization_flags%optimize_orbitals", .false., & - "optimize orbitals") - - call CFG_add(my_cfg, "optimization_flags%optimize_jastrow", .false., & - "optimize jastrow") - - - ! Sort the configuration (this can speed up looking for variables, but only if - ! you have a sufficiently large number of them) - call CFG_sort(my_cfg) - - - print *, "Reading in example_1_input.cfg" - call CFG_read_file(my_cfg, "example_1_input.cfg") ! Update values with file - - print *, "----------------------------------------" - - print *, "----------------------------------------" - print *, "The code below demonstrates how to get values: " - print *, "----------------------------------------" - print *, "" - ! Ravindra added stuff - - ! title and external files - call CFG_get(my_cfg, "title", title) - call CFG_get(my_cfg, "filename", filename) - call CFG_get(my_cfg, "molecule", molecule) - - - call CFG_get(my_cfg, "general%output_directory", output_directory) - call CFG_get(my_cfg, "general%pool", pool) - call CFG_get(my_cfg, "general%basis", basis) - call CFG_get(my_cfg, "general%pseudo", pseudo) - - - call CFG_get(my_cfg, "mixed%unit", unit) - call CFG_get(my_cfg, "mixed%maximum_iterations", maximum_iterations) - call CFG_get(my_cfg, "mixed%restart_vmc", restart_vmc) - - call CFG_get_size(my_cfg, "mixed%trial_energy", n_reals) - ! Generate format string for trial energy values - write(fmt_string, "(A,I0,A)") "(A25,", n_reals, "F10.5)" - - allocate(trial_energy(n_reals)) - call CFG_get(my_cfg, "mixed%trial_energy", trial_energy) -! write(*, fmt_string) "Trial Energies ", trial_energy - deallocate(trial_energy) - - - call CFG_get(my_cfg, "optimization_flags%optimize_wavefunction", optimize_wavefunction) - call CFG_get(my_cfg, "optimization_flags%optimize_ci", optimize_ci) - call CFG_get(my_cfg, "optimization_flags%optimize_orbitals", optimize_orbitals) - call CFG_get(my_cfg, "optimization_flags%optimize_jastrow", optimize_jastrow) - - - ! final printing part - call CFG_write(my_cfg, "stdout") ! Write to stdout - call CFG_write(my_cfg, "example_1_output.cfg") ! Write to file - call CFG_write_markdown(my_cfg, "example_1_output.md") ! Write markdown file - -end program test_m_config diff --git a/parser/old/Config_Fortran/example_1_input.cfg b/parser/old/Config_Fortran/example_1_input.cfg deleted file mode 100644 index 3f30d95..0000000 --- a/parser/old/Config_Fortran/example_1_input.cfg +++ /dev/null @@ -1,29 +0,0 @@ - -# Quotation marks for strings are optional -title = "A sample champ input file specification in config format" - -# A string containing a filename: -filename = 'another_file' - -# load molecular coordinates using special keyword molecule -molecule = benzene.xyz - - -[general] - output_directory = "./" - pool = ./pool - basis = ./pool/BFD-T-normf0 - pseudo = "./pool/BFD" - -[mixed] - # energy units - unit = "Ha" - maximum_iterations = 1000 # max_iter - trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified - restart_vmc = true # .true. T true TRUE - -[optimization_flags] - optimize_wavefunction = F # Comments after the keywords allowed - optimize_ci = true - optimize_orbitals = .true. - optimize_jastrow = true diff --git a/parser/old/Config_Fortran/example_1_output.cfg b/parser/old/Config_Fortran/example_1_output.cfg deleted file mode 100644 index 5d1fd46..0000000 --- a/parser/old/Config_Fortran/example_1_output.cfg +++ /dev/null @@ -1,48 +0,0 @@ -# A string containing a filename: -filename = 'another_file' - -[general] - # a basis file with its location: - basis = './pool/BFD-T-normf0' - - # output directory: - output_directory = './' - - # a pool directory containing required files: - pool = './pool' - - # a pseudopotential file with its location: - pseudo = './pool/BFD' - -[mixed] - # Maximum iterations: - maximum_iterations = 1000 - - # Restart VMC ?: - restart_vmc = T - - # Trial energies: - trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000 - - # Energy unit: - unit = 'Ha' - -# Molecule's coordinates in xyz file format: -molecule = 'benzene.xyz' - -[optimization_flags] - # optimize ci: - optimize_ci = T - - # optimize jastrow: - optimize_jastrow = T - - # optimize orbitals: - optimize_orbitals = T - - # optimize wavefunctions: - optimize_wavefunction = F - -# A string containing a filename: -title = 'A sample champ input file specification in config format' - diff --git a/parser/old/Config_Fortran/example_1_output.md b/parser/old/Config_Fortran/example_1_output.md deleted file mode 100644 index 1328e63..0000000 --- a/parser/old/Config_Fortran/example_1_output.md +++ /dev/null @@ -1,74 +0,0 @@ -# Configuration file (markdown format) - -## No category - -* A string containing a filename - - filename = 'another_file' - -## general - -* a basis file with its location - - basis = './pool/BFD-T-normf0' - -* output directory - - output_directory = './' - -* a pool directory containing required files - - pool = './pool' - -* a pseudopotential file with its location - - pseudo = './pool/BFD' - -## mixed - -* Maximum iterations - - maximum_iterations = 1000 - -* Restart VMC ? - - restart_vmc = T - -* Trial energies - - trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000 - -* Energy unit - - unit = 'Ha' - -## No category - -* Molecule's coordinates in xyz file format - - molecule = 'benzene.xyz' - -## optimization_flags - -* optimize ci - - optimize_ci = T - -* optimize jastrow - - optimize_jastrow = T - -* optimize orbitals - - optimize_orbitals = T - -* optimize wavefunctions - - optimize_wavefunction = F - -## No category - -* A string containing a filename - - title = 'A sample champ input file specification in config format' - diff --git a/parser/old/Config_Fortran/example_2.f90 b/parser/old/Config_Fortran/example_2.f90 deleted file mode 100644 index 936a26b..0000000 --- a/parser/old/Config_Fortran/example_2.f90 +++ /dev/null @@ -1,39 +0,0 @@ -program test_m_config2 - use m_config - - integer, parameter :: dp = kind(0.0d0) - type(CFG_t) :: my_cfg - - ! Some dummy variables - integer :: my_int - - print *, "Testing m_config.f90 (test 2)" - print *, "This program reads its arguments as configuration files" - print *, "Try running it like this:" - print *, "./example_2" - print *, "./example_2 example_2_input.cfg -array%int='13 37'" - print *, "" - - call CFG_update_from_arguments(my_cfg) - - call CFG_add(my_cfg, "scalar%real", 1.0_dp, "my_real") - call CFG_add(my_cfg, "scalar%logic", .true., "my_logic") - - print *, "Using CFG_add_get you can immediately get the value" - print *, "that previously has been read in, for example:" - my_int = 5 - call CFG_add_get(my_cfg, "scalar%int", my_int, "my_int") - print *, "scalar%int: ", my_int - print *, "" - - call CFG_add(my_cfg, "scalar%string", "a string", "my_string") - call CFG_add(my_cfg, "array%real", [1.0_dp, 2.0_dp], "my_reals", dynamic_size=.true.) - call CFG_add(my_cfg, "array%logic", [.true., .true.], "my_logics", dynamic_size=.true.) - call CFG_add(my_cfg, "array%int", [1, 2], "my_ints", dynamic_size=.true.) - call CFG_add(my_cfg, "array%string", ["A", "B"], "my_strings", dynamic_size=.true.) - - call CFG_write(my_cfg, "stdout", custom_first=.true.) ! Write to screen - call CFG_write(my_cfg, "example_2_output.cfg") ! Write to file - call CFG_write_markdown(my_cfg, "example_2_output.md") ! Write markdown file - -end program test_m_config2 diff --git a/parser/old/Config_Fortran/example_2_input.cfg b/parser/old/Config_Fortran/example_2_input.cfg deleted file mode 100644 index a4f17bb..0000000 --- a/parser/old/Config_Fortran/example_2_input.cfg +++ /dev/null @@ -1,25 +0,0 @@ -[array] - # my_string_array: - string = 'hello' 'you' - - # my_int_array: - int = 5 6 - - # my_logic_array: - logic = f f - - # my_real_array: - real = 5. 6. - -[scalar] - # my_string: - string = 'book' - - # my_int: - int = 2 - - # my_logic: - logic = F - - # my_real: - real = 2. diff --git a/parser/old/Config_Fortran/example_2_output.cfg b/parser/old/Config_Fortran/example_2_output.cfg deleted file mode 100644 index 770d8db..0000000 --- a/parser/old/Config_Fortran/example_2_output.cfg +++ /dev/null @@ -1,26 +0,0 @@ -[array] - # my_ints: - int = 1 2 - - # my_logics: - logic = T T - - # my_reals: - real = 1.0000E+00 2.0000E+00 - - # my_strings: - string = 'A' 'B' - -[scalar] - # my_int: - int = 5 - - # my_logic: - logic = T - - # my_real: - real = 1.0000E+00 - - # my_string: - string = 'a string' - diff --git a/parser/old/Config_Fortran/example_2_output.md b/parser/old/Config_Fortran/example_2_output.md deleted file mode 100644 index 8b4acaf..0000000 --- a/parser/old/Config_Fortran/example_2_output.md +++ /dev/null @@ -1,38 +0,0 @@ -# Configuration file (markdown format) - -## array - -* my_ints - - int = 1 2 - -* my_logics - - logic = T T - -* my_reals - - real = 0.1000E+01 0.2000E+01 - -* my_strings - - string = 'A' 'B' - -## scalar - -* my_int - - int = 5 - -* my_logic - - logic = T - -* my_real - - real = 0.1000E+01 - -* my_string - - string = 'a string' - diff --git a/parser/old/Config_Fortran/m_config.f90 b/parser/old/Config_Fortran/m_config.f90 deleted file mode 100644 index 5875e1e..0000000 --- a/parser/old/Config_Fortran/m_config.f90 +++ /dev/null @@ -1,1445 +0,0 @@ -!> Module that allows working with a configuration file -module m_config - - implicit none - private - - !> The double precision kind-parameter - integer, parameter :: dp = kind(0.0d0) - - integer, parameter :: CFG_num_types = 4 !< Number of variable types - integer, parameter :: CFG_integer_type = 1 !< Integer type - integer, parameter :: CFG_real_type = 2 !< Real number type - integer, parameter :: CFG_string_type = 3 !< String type - integer, parameter :: CFG_logic_type = 4 !< Boolean/logical type - integer, parameter :: CFG_unknown_type = 0 !< Used before a variable is created - - !> Indicates a variable has its default value - integer, parameter :: CFG_set_by_default = 1 - !> Indicates a variable was set by a command line argument - integer, parameter :: CFG_set_by_arg = 2 - !> Indicates a variable was set by reading a file - integer, parameter :: CFG_set_by_file = 3 - - !> Names of the types - character(len=10), parameter :: CFG_type_names(0:CFG_num_types) = & - [character(len=10) :: "storage", "integer", "real", "string ", "logical"] - - integer, parameter :: CFG_name_len = 80 !< Maximum length of variable names - integer, parameter :: CFG_string_len = 200 !< Fixed length of string type - - !> Maximum number of entries in a variable (if it's an array) - integer, parameter :: CFG_max_array_size = 1000 - - character, parameter :: tab_char = char(9) - - !> The separator(s) for array-like variables (space, comma, ', ", and tab) - character(len=*), parameter :: CFG_separators = " ,'"""//tab_char - - !> The separator for categories (stored in var_name) - character(len=*), parameter :: CFG_category_separator = "%" - - !> The default string for data that is not yet stored - character(len=*), parameter :: unstored_data_string = "__UNSTORED_DATA_STRING" - - !> The type of a configuration variable - type CFG_var_t - private - !> Name of the variable - character(len=CFG_name_len) :: var_name - !> Description of variable - character(len=CFG_string_len) :: description - !> Type of variable - integer :: var_type - !> Size of variable, 1 means scalar, > 1 means array - integer :: var_size - !> Whether the variable size is flexible - logical :: dynamic_size - !> Whether the variable's value has been requested - logical :: used - !> How the variable has been set (default, command line, file) - integer :: set_by = CFG_set_by_default - !> Data that has been read in for this variable - character(len=CFG_string_len) :: stored_data - - ! These are the arrays used for storage. In the future, a "pointer" based - ! approach could be used. - real(dp), allocatable :: real_data(:) - integer, allocatable :: int_data(:) - character(len=CFG_string_len), allocatable :: char_data(:) - logical, allocatable :: logic_data(:) - end type CFG_var_t - - !> The configuration that contains all the variables - type CFG_t - logical :: sorted = .false. - integer :: num_vars = 0 - type(CFG_var_t), allocatable :: vars(:) - end type CFG_t - - type coords - real(dp), allocatable :: cartesian(:,:) - integer :: natoms - character (len=3), allocatable :: elements(:) - character (len=CFG_string_len) :: comment - end type coords - - - !> Interface to add variables to the configuration - interface CFG_add - module procedure add_real, add_real_array - module procedure add_int, add_int_array - module procedure add_string, add_string_array - module procedure add_logic, add_logic_array - end interface CFG_add - - !> Interface to get variables from the configuration - interface CFG_get - module procedure get_real, get_real_array - module procedure get_int, get_int_array - module procedure get_logic, get_logic_array - module procedure get_string, get_string_array - end interface CFG_get - - !> Interface to get variables from the configuration - interface CFG_add_get - module procedure add_get_real, add_get_real_array - module procedure add_get_int, add_get_int_array - module procedure add_get_logic, add_get_logic_array - module procedure add_get_string, add_get_string_array - end interface CFG_add_get - - ! Public types - public :: CFG_t - public :: CFG_integer_type - public :: CFG_real_type - public :: CFG_string_type - public :: CFG_logic_type - public :: CFG_type_names - - ! Constants - public :: CFG_name_len - public :: CFG_string_len - public :: CFG_max_array_size - - ! Public methods - public :: CFG_add - public :: CFG_get - public :: CFG_add_get - public :: CFG_get_size - public :: CFG_get_type - public :: CFG_check - public :: CFG_sort - public :: CFG_write - public :: CFG_write_markdown - public :: CFG_read_file - public :: CFG_read_xyz - public :: CFG_update_from_arguments - public :: CFG_update_from_line - public :: CFG_clear - public :: coords -contains - - !> Read command line arguments. Both files and variables can be specified, for - !> example as: ./my_program config.cfg -n_runs=3 - !> - !> config files should have an extension .cfg or .txt - !> command line arguments should be preceded by a single dash - subroutine CFG_update_from_arguments(cfg, ignore_unknown) - type(CFG_t),intent(inout) :: cfg - !> Ignore unknown arguments (default: false) - logical, intent(in), optional :: ignore_unknown - character(len=CFG_string_len) :: arg - integer :: ix, n - logical :: valid_syntax, strict - character(len=4) :: extension - - strict = .true.; if (present(ignore_unknown)) strict = .not. ignore_unknown - - do ix = 1, command_argument_count() - call get_command_argument(ix, arg) - - n = len_trim(arg) - if (n > 3) extension = arg(n-3:) - - ! Look for arguments starting with a single dash - if (arg(1:1) == '-' .and. arg(2:2) /= '-') then - ! This sets a variable - call parse_line(cfg, CFG_set_by_arg, arg(2:), valid_syntax) - - if (.not. valid_syntax) then - call handle_error("Invalid variable specified on command line") - end if - else if (arg(1:1) /= '-' .and. & - (extension == ".cfg" .or. extension == ".txt")) then - ! Read a configuration file - call CFG_read_file(cfg, trim(arg)) - else if (strict) then - print *, "This error message can be disabled by setting" - print *, "ignore_unknown = .true. for CFG_update_from_arguments" - call handle_error("Unknown argument: " // trim(arg)) - end if - end do - end subroutine CFG_update_from_arguments - - !> Update the configuration by parsing a line - subroutine CFG_update_from_line(cfg, line) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: line - logical :: valid_syntax - - ! This sets a variable - call parse_line(cfg, CFG_set_by_arg, line, valid_syntax) - - if (.not. valid_syntax) then - call handle_error("CFG_set: invalid syntax") - end if - end subroutine CFG_update_from_line - - !> This routine will be called if an error occurs in one of the subroutines of - !> this module. - subroutine handle_error(err_string) - character(len=*), intent(in) :: err_string - - print *, "The following error occured in m_config:" - print *, trim(err_string) - - ! It is usually best to quit after an error, to make sure the error message - ! is not overlooked in the program's output - error stop - end subroutine handle_error - - !> Return the index of the variable with name 'var_name', or -1 if not found. - subroutine get_var_index(cfg, var_name, ix) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: ix - integer :: i - - if (cfg%sorted) then - call binary_search_variable(cfg, var_name, ix) - else - ! Linear search - do i = 1, cfg%num_vars - if (cfg%vars(i)%var_name == var_name) exit - end do - - ! If not found, set i to -1 - if (i == cfg%num_vars + 1) i = -1 - ix = i - end if - - end subroutine get_var_index - - !> Update the variables in the configartion with the values found in 'filename' - subroutine CFG_read_file(cfg, filename) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: filename - - integer, parameter :: my_unit = 123 - integer :: io_state - integer :: line_number - logical :: valid_syntax - character(len=CFG_name_len) :: line_fmt - character(len=CFG_string_len) :: err_string - character(len=CFG_string_len) :: line - character(len=CFG_name_len) :: category - - open(my_unit, file=trim(filename), status="old", action="read") - write(line_fmt, "(A,I0,A)") "(A", CFG_string_len, ")" - - category = "" ! Default category is empty - line_number = 0 - - do - read(my_unit, FMT=trim(line_fmt), ERR=998, end=999) line - line_number = line_number + 1 - - call parse_line(cfg, CFG_set_by_file, line, valid_syntax, category) - - if (.not. valid_syntax) then - write(err_string, *) "Cannot read line ", line_number, & - " from ", trim(filename) - call handle_error(err_string) - end if - end do - - ! Error handling -998 write(err_string, "(A,I0,A,I0)") " IOSTAT = ", io_state, & - " while reading from " // trim(filename) // " at line ", & - line_number - call handle_error("CFG_read_file:" // err_string) - - ! Routine ends here if the end of "filename" is reached -999 close(my_unit, iostat=io_state) - - end subroutine CFG_read_file - - !> Update the variables in the configartion with the values found in 'filename.xyz' - subroutine CFG_read_xyz(coordinates, filename) - - type(coords), intent(inout) :: coordinates - character(len=*), intent(in) :: filename - - integer, parameter :: my_unit = 786 - integer :: io_state - integer :: line_number - logical :: valid_syntax - character(len=CFG_name_len) :: line_fmt - character(len=CFG_string_len) :: err_string - character(len=CFG_string_len) :: line - character(len=CFG_name_len) :: category - - - - open(my_unit, file=trim(filename), status="old", action="read") - write(line_fmt, "(A,I0,A)") "(A", CFG_string_len, ")" - - category = "" ! Default category is empty - line_number = 0 - - do - read(my_unit, FMT=trim(line_fmt), ERR=998, end=999) line - line_number = line_number + 1 - if (line_number == 1) then - ! parse the line and store the number as number of atoms - call prepare_get_var(coordinates, "", CFG_string_type, 1, 1) - !! conversion needed here remove debug line below = line -! coordinates%natoms = 12 - allocate(coordinates%cartesian(3,coordinates%natoms)) - write(*,*) "Number of atoms from the xyz file", coordinates%natoms - elseif (line_number == 2) then - ! parse the line and store the string as a comment - coordinates%comment = adjustl(line) - write(*,*) "Comment from the xyz file", coordinates%comment - else - ! parse the line and store the variables -! call prepare_get_var(coordinates, "", CFG_string_type, 1, 1) ! first atom name & then position whr line starts -! call prepare_get_var(coordinates, "", CFG_real_type, 3, 2) ! 3 for x,y,z & 2 is where numbers start -! real_data = cfg%vars(ix)%real_data - -! call parse_xyz(coordinates, line) -! coordinates%cartesian(3,coordinates%natoms) - endif - end do - - ! Error handling - 998 write(err_string, "(A,I0,A,I0)") " IOSTAT = ", io_state, & - " while reading from " // trim(filename) // " at line ", & - line_number - call handle_error("CFG_read_xyz:" // err_string) - - ! Routine ends here if the end of "filename" is reached - 999 close(my_unit, iostat=io_state) - - end subroutine CFG_read_xyz - - !> Update the cfg by parsing xyz file line by line - subroutine parse_xyz(coordinates, line_arg) - type(coords), intent(inout) :: coordinates - character(len=*), intent(in) :: line_arg !< Line to parse - logical :: append - character(len=CFG_string_len) :: line - -! character(len=CFG_name_len) :: var_name, category -! integer :: ix, equal_sign_ix - - - ! Work on a copy - line = line_arg - - call trim_comment(line, '#;') - - ! Skip empty lines - if (line == "") return - - - ! if (ix <= 0) then - ! ! Variable still needs to be created, for now store data as a string - ! ! call prepare_store_var(coordinates, trim(var_name), CFG_unknown_type, 1, & - ! ! "Not yet created", ix, .false.) - ! ! coordinates%vars(ix)%stored_data = line - ! else - ! if (append) then - ! coordinates%vars(ix)%stored_data = & - ! trim(coordinates%vars(ix)%stored_data) // trim(line) - ! else - ! coordinates%vars(ix)%stored_data = line - ! end if - - ! ! If type is known, read in values - ! if (coordinates%vars(ix)%var_type /= CFG_unknown_type) then - ! call read_variable(coordinates%vars(ix)) - ! end if - ! end if - - !! Store how the variable was set - ! coordinates%vars(ix)%set_by = set_by - - end subroutine parse_xyz - - - - !> Update the cfg by parsing one line - subroutine parse_line(cfg, set_by, line_arg, valid_syntax, category_arg) - type(CFG_t), intent(inout) :: cfg - integer, intent(in) :: set_by !< Where the line came from - character(len=*), intent(in) :: line_arg !< Line to parse - logical, intent(out) :: valid_syntax - character(len=CFG_name_len), intent(inout), optional :: category_arg !< The category - character(len=CFG_name_len) :: var_name, category - integer :: ix, equal_sign_ix - logical :: append - character(len=CFG_string_len) :: line - - valid_syntax = .true. - - ! Work on a copy - line = line_arg - category = "" - if (present(category_arg)) category = category_arg - - call trim_comment(line, '#;') - - ! Skip empty lines - if (line == "") return - - ! Locate the '=' sign - equal_sign_ix = scan(line, '=') - - ! if there is no '='-sign then a category is indicated - if (equal_sign_ix == 0) then - line = adjustl(line) - - ! The category name should appear like this: [category_name] - ix = scan(line, ']') - if (line(1:1) /= '[' .or. ix == 0) then - valid_syntax = .false. - return - else - if (present(category_arg)) category_arg = line(2:ix-1) - return - end if - end if - - if (line(equal_sign_ix-1:equal_sign_ix) == '+=') then - append = .true. - var_name = line(1 : equal_sign_ix - 2) ! Set variable name - else - append = .false. - var_name = line(1 : equal_sign_ix - 1) ! Set variable name - end if - - ! If there are less than two spaces or a tab, reset to no category - if (var_name(1:2) /= " " .and. var_name(1:1) /= tab_char) then - category = "" - end if - - ! Replace leading tabs by spaces - ix = verify(var_name, tab_char) ! Find first non-tab character - var_name(1:ix-1) = "" - - ! Remove leading blanks - var_name = adjustl(var_name) - - ! Add category if it is defined - if (category /= "") then - var_name = trim(category) // CFG_category_separator // var_name - end if - - line = line(equal_sign_ix + 1:) ! Set line to the values behind the '=' sign - - ! Find variable corresponding to name in file - call get_var_index(cfg, var_name, ix) - - if (ix <= 0) then - ! Variable still needs to be created, for now store data as a string - call prepare_store_var(cfg, trim(var_name), CFG_unknown_type, 1, & - "Not yet created", ix, .false.) - cfg%vars(ix)%stored_data = line - else - if (append) then - cfg%vars(ix)%stored_data = & - trim(cfg%vars(ix)%stored_data) // trim(line) - else - cfg%vars(ix)%stored_data = line - end if - - ! If type is known, read in values - if (cfg%vars(ix)%var_type /= CFG_unknown_type) then - call read_variable(cfg%vars(ix)) - end if - end if - - ! Store how the variable was set - cfg%vars(ix)%set_by = set_by - - end subroutine parse_line - - subroutine read_variable(var) - type(CFG_var_t), intent(inout) :: var - integer :: n, n_entries - integer :: ix_start(CFG_max_array_size) - integer :: ix_end(CFG_max_array_size), stat - - ! Get the start and end positions of the line content, and the number of entries - call get_fields_string(var%stored_data, CFG_separators, & - CFG_max_array_size, n_entries, ix_start, ix_end) - - if (var%var_size /= n_entries) then - - if (.not. var%dynamic_size) then - ! Allow strings of length 1 to be automatically concatenated - if (var%var_type == CFG_string_type .and. var%var_size == 1) then - var%char_data(1) = trim(var%stored_data(ix_start(1):ix_end(n_entries))) - return ! Leave routine - else - call handle_error("read_variable: variable [" // & - & trim(var%var_name) // "] has the wrong size") - end if - else - var%var_size = n_entries - call resize_storage(var) - end if - end if - - do n = 1, n_entries - stat = 0 - select case (var%var_type) - case (CFG_integer_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%int_data(n) - case (CFG_real_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%real_data(n) - case (CFG_string_type) - var%char_data(n) = trim(var%stored_data(ix_start(n):ix_end(n))) - case (CFG_logic_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%logic_data(n) - end select - - if(stat /= 0) then - write (*, *) "** m_config error **" - write (*, *) "reading variable: ", trim(var%var_name) - write (*, *) "variable type: ", trim(CFG_type_names(var%var_type)) - write (*, *) "parsing value: ", var%stored_data(ix_start(n):ix_end(n)) - write (*, "(A,I0)") " iostat value: ", stat - stop - endif - end do - end subroutine read_variable - - subroutine trim_comment(line, comment_chars) - character(len=*), intent(inout) :: line - character(len=*), intent(in) :: comment_chars - character :: current_char, need_char - integer :: n - - ! Strip comments, but only outside quoted strings (so that var = '#yolo' is - ! valid when # is a comment char) - need_char = "" - - do n = 1, len(line) - current_char = line(n:n) - - if (need_char == "") then - if (current_char == "'") then - need_char = "'" ! Open string - else if (current_char == '"') then - need_char = '"' ! Open string - else if (index(comment_chars, current_char) /= 0) then - line = line(1:n-1) ! Trim line up to comment character - exit - end if - else if (current_char == need_char) then - need_char = "" ! Close string - end if - - end do - - end subroutine trim_comment - - subroutine CFG_check(cfg) - type(CFG_t), intent(in) :: cfg - integer :: n - character(len=CFG_string_len) :: err_string - - do n = 1, cfg%num_vars - if (cfg%vars(n)%var_type == CFG_unknown_type) then - write(err_string, *) "CFG_check: unknown variable ", & - trim(cfg%vars(n)%var_name), " specified" - call handle_error(err_string) - end if - end do - end subroutine CFG_check - - !> This routine writes the current configuration to a file with descriptions - subroutine CFG_write(cfg_in, filename, hide_unused, custom_first) - use iso_fortran_env - type(CFG_t), intent(in) :: cfg_in - character(len=*), intent(in) :: filename - !> Hide variables whose value was not requested - logical, intent(in), optional :: hide_unused - !> Show user-set variables first (default: false) - logical, intent(in), optional :: custom_first - logical :: hide_not_used, sort_set_by - type(CFG_t) :: cfg - integer :: i, j, n, io_state, myUnit - integer :: n_custom_set - integer, allocatable :: cfg_order(:) - character(len=CFG_name_len) :: name_format, var_name - character(len=CFG_name_len) :: category, prev_category - character(len=CFG_string_len) :: err_string - - hide_not_used = .false. - if (present(hide_unused)) hide_not_used = hide_unused - - sort_set_by = .false. - if (present(custom_first)) sort_set_by = custom_first - - ! Always print a sorted configuration - cfg = cfg_in - !if (.not. cfg%sorted) call CFG_sort(cfg) - - write(name_format, FMT="(A,I0,A)") "(A,A", CFG_name_len, ",A)" - - if (filename == "stdout") then - myUnit = output_unit - else - open(newunit=myUnit, FILE=filename, ACTION="WRITE") - end if - - category = "" - prev_category = "" - - allocate(cfg_order(cfg%num_vars)) - if (sort_set_by) then - n = 0 - do i = 1, cfg%num_vars - if (cfg%vars(i)%set_by /= CFG_set_by_default) then - n = n + 1 - cfg_order(n) = i - end if - end do - n_custom_set = n - - do i = 1, cfg%num_vars - if (cfg%vars(i)%set_by == CFG_set_by_default) then - n = n + 1 - cfg_order(n) = i - end if - end do - else - n_custom_set = -1 ! To prevent undefined warning - cfg_order(:) = [(i, i = 1, cfg%num_vars)] - end if - - do n = 1, cfg%num_vars - i = cfg_order(n) - - if (.not. cfg%vars(i)%used .and. hide_not_used) cycle - if (cfg%vars(i)%var_type == CFG_unknown_type) cycle - - if (sort_set_by .and. n == n_custom_set + 1) then - write(myUnit, ERR=998, FMT="(A)") '# Variables below have default values' - write(myUnit, ERR=998, FMT="(A)") '' - end if - - ! Write category when it changes - call split_category(cfg%vars(i), category, var_name) - - if (category /= prev_category .and. category /= '') then - write(myUnit, ERR=998, FMT="(A)") '[' // trim(category) // ']' - prev_category = category - end if - - ! Indent if inside category - if (category /= "") then - write(myUnit, ERR=998, FMT="(A,A,A)") " # ", & - trim(cfg%vars(i)%description), ":" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " " // trim(var_name) // " =" - else - write(myUnit, ERR=998, FMT="(A,A,A)") "# ", & - trim(cfg%vars(i)%description), ":" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - trim(var_name) // " =" - end if - - select case(cfg%vars(i)%var_type) - case (CFG_integer_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,I0)") & - " ", cfg%vars(i)%int_data(j) - end do - case (CFG_real_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,F12.6)") & - " ", cfg%vars(i)%real_data(j) - end do - case (CFG_string_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " '" // trim(cfg%vars(i)%char_data(j)) // "'" - end do - case (CFG_logic_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,L1)") & - " ", cfg%vars(i)%logic_data(j) - end do - end select - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ERR=998, FMT="(A)") "" - end do - - if (myUnit /= output_unit) close(myUnit, ERR=999, IOSTAT=io_state) - call CFG_check(cfg_in) - return - -998 continue - write(err_string, *) "CFG_write error: io_state = ", io_state, & - " while writing ", trim(var_name), " to ", filename - call handle_error(err_string) - -999 continue ! If there was an error, the routine will end here - write(err_string, *) "CFG_write error: io_state = ", io_state, & - " while writing to ", filename - call handle_error(err_string) - - end subroutine CFG_write - - !> This routine writes the current configuration to a markdown file - subroutine CFG_write_markdown(cfg_in, filename, hide_unused) - use iso_fortran_env - type(CFG_t), intent(in) :: cfg_in - character(len=*), intent(in) :: filename - logical, intent(in), optional :: hide_unused - logical :: hide_not_used - integer :: i, j, io_state, myUnit - type(CFG_t) :: cfg - character(len=CFG_name_len) :: name_format, var_name - character(len=CFG_name_len) :: category, prev_category - character(len=CFG_string_len) :: err_string - - hide_not_used = .false. - if (present(hide_unused)) hide_not_used = hide_unused - - ! Always print a sorted configuration - cfg = cfg_in - if (.not. cfg%sorted) call CFG_sort(cfg) - - write(name_format, FMT="(A,I0,A)") "(A,A", CFG_name_len, ",A)" - - if (filename == "stdout") then - myUnit = output_unit - else - myUnit = 333 - open(myUnit, FILE=filename, ACTION="WRITE") - end if - - category = "" - prev_category = "X" - write(myUnit, ERR=998, FMT="(A)") "# Configuration file (markdown format)" - write(myUnit, ERR=998, FMT="(A)") "" - - do i = 1, cfg%num_vars - - if (.not. cfg%vars(i)%used .and. hide_not_used) cycle - if (cfg%vars(i)%var_type == CFG_unknown_type) cycle - - ! Write category when it changes - call split_category(cfg%vars(i), category, var_name) - - if (category /= prev_category) then - if (category == "") category = "No category" - write(myUnit, ERR=998, FMT="(A)") '## ' // trim(category) - write(myUnit, ERR=998, FMT="(A)") "" - prev_category = category - end if - - write(myUnit, ERR=998, FMT="(A)") "* " // trim(cfg%vars(i)%description) - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - ' ' // trim(var_name) // " =" - - select case(cfg%vars(i)%var_type) - case (CFG_integer_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,I0)") & - " ", cfg%vars(i)%int_data(j) - end do - case (CFG_real_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,F12.6)") & - " ", cfg%vars(i)%real_data(j) - end do - case (CFG_string_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " '" // trim(cfg%vars(i)%char_data(j)) // "'" - end do - case (CFG_logic_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,L1)") & - " ", cfg%vars(i)%logic_data(j) - end do - end select - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ERR=998, FMT="(A)") "" - end do - - if (myUnit /= output_unit) close(myUnit, ERR=999, IOSTAT=io_state) - call CFG_check(cfg_in) - return - -998 continue - write(err_string, *) "CFG_write_markdown error: io_state = ", io_state, & - " while writing ", trim(var_name), " to ", filename - call handle_error(err_string) - -999 continue ! If there was an error, the routine will end here - write(err_string, *) "CFG_write_markdown error: io_state = ", io_state, & - " while writing to ", filename - call handle_error(err_string) - - end subroutine CFG_write_markdown - - subroutine split_category(variable, category, var_name) - type(CFG_var_t), intent(in) :: variable - character(CFG_name_len), intent(out) :: category - character(CFG_name_len), intent(out) :: var_name - integer :: ix - - ix = index(variable%var_name, CFG_category_separator) - - if (ix == 0) then - category = "" - var_name = variable%var_name - else - category = variable%var_name(1:ix-1) - var_name = variable%var_name(ix+1:) - end if - - end subroutine split_category - - !> Resize the storage size of variable, which can be of type integer, logical, - !> real or character - subroutine resize_storage(variable) - type(CFG_var_t), intent(inout) :: variable - - select case (variable%var_type) - case (CFG_integer_type) - deallocate( variable%int_data ) - allocate( variable%int_data(variable%var_size) ) - case (CFG_logic_type) - deallocate( variable%logic_data ) - allocate( variable%logic_data(variable%var_size) ) - case (CFG_real_type) - deallocate( variable%real_data ) - allocate( variable%real_data(variable%var_size) ) - case (CFG_string_type) - deallocate( variable%char_data ) - allocate( variable%char_data(variable%var_size) ) - end select - end subroutine resize_storage - - !> Helper routine to store variables. This is useful because a lot of the same - !> code is executed for the different types of variables. - subroutine prepare_store_var(cfg, var_name, var_type, var_size, & - description, ix, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, description - integer, intent(in) :: var_type, var_size - integer, intent(out) :: ix !< Index of variable - logical, intent(in), optional :: dynamic_size - - ! Check if variable already exists - call get_var_index(cfg, var_name, ix) - - if (ix == -1) then ! Create a new variable - call ensure_free_storage(cfg) - cfg%sorted = .false. - ix = cfg%num_vars + 1 - cfg%num_vars = cfg%num_vars + 1 - cfg%vars(ix)%used = .false. - cfg%vars(ix)%stored_data = unstored_data_string - else - ! Only allowed when the variable is not yet created - if (cfg%vars(ix)%var_type /= CFG_unknown_type) then - call handle_error("prepare_store_var: variable [" // & - & trim(var_name) // "] already exists") - end if - end if - - cfg%vars(ix)%var_name = var_name - cfg%vars(ix)%description = description - cfg%vars(ix)%var_type = var_type - cfg%vars(ix)%var_size = var_size - - if (present(dynamic_size)) then - cfg%vars(ix)%dynamic_size = dynamic_size - else - cfg%vars(ix)%dynamic_size = .false. - end if - - select case (var_type) - case (CFG_integer_type) - allocate( cfg%vars(ix)%int_data(var_size) ) - case (CFG_real_type) - allocate( cfg%vars(ix)%real_data(var_size) ) - case (CFG_string_type) - allocate( cfg%vars(ix)%char_data(var_size) ) - case (CFG_logic_type) - allocate( cfg%vars(ix)%logic_data(var_size) ) - end select - - end subroutine prepare_store_var - - !> Helper routine to get variables. This is useful because a lot of the same - !> code is executed for the different types of variables. - subroutine prepare_get_var(cfg, var_name, var_type, var_size, ix) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(in) :: var_type, var_size - integer, intent(out) :: ix - character(len=CFG_string_len) :: err_string - - call get_var_index(cfg, var_name, ix) - - if (ix == -1) then - call handle_error("CFG_get: variable ["//var_name//"] not found") - else if (cfg%vars(ix)%var_type /= var_type) then - write(err_string, fmt="(A)") "CFG_get: variable [" & - // var_name // "] has different type (" // & - trim(CFG_type_names(cfg%vars(ix)%var_type)) // & - ") than requested (" // trim(CFG_type_names(var_type)) // ")" - call handle_error(err_string) - else if (cfg%vars(ix)%var_size /= var_size) then - write(err_string, fmt="(A,I0,A,I0,A)") "CFG_get: variable [" & - // var_name // "] has different size (", cfg%vars(ix)%var_size, & - ") than requested (", var_size, ")" - call handle_error(err_string) - else ! All good, variable will be used - cfg%vars(ix)%used = .true. - end if - end subroutine prepare_get_var - - !> Add a configuration variable with a real value - subroutine add_real(cfg, var_name, real_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(in) :: real_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_real_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%real_data(1) = real_data - end if - end subroutine add_real - - !> Add a configuration variable with an array of type - ! real - subroutine add_real_array(cfg, var_name, real_data, comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(in) :: real_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_real_type, & - size(real_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%real_data = real_data - end if - end subroutine add_real_array - - !> Add a configuration variable with an integer value - subroutine add_int(cfg, var_name, int_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(in) :: int_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_integer_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%int_data(1) = int_data - end if - end subroutine add_int - - !> Add a configuration variable with an array of type integer - subroutine add_int_array(cfg, var_name, int_data, comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(in) :: int_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_integer_type, & - size(int_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%int_data = int_data - end if - end subroutine add_int_array - - !> Add a configuration variable with an character value - subroutine add_string(cfg, var_name, char_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment, char_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_string_type, 1, comment, ix) - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%char_data(1) = char_data - end if - end subroutine add_string - - !> Add a configuration variable with an array of type character - subroutine add_string_array(cfg, var_name, char_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment, char_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_string_type, & - size(char_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%char_data = char_data - end if - end subroutine add_string_array - - !> Add a configuration variable with an logical value - subroutine add_logic(cfg, var_name, logic_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(in) :: logic_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_logic_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%logic_data(1) = logic_data - end if - end subroutine add_logic - - !> Add a configuration variable with an array of type logical - subroutine add_logic_array(cfg, var_name, logic_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(in) :: logic_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_logic_type, & - size(logic_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%logic_data = logic_data - end if - end subroutine add_logic_array - - !> Get a real array of a given name - subroutine get_real_array(cfg, var_name, real_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - real(dp), intent(inout) :: real_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_real_type, & - size(real_data), ix) - real_data = cfg%vars(ix)%real_data - end subroutine get_real_array - - !> Get a integer array of a given name - subroutine get_int_array(cfg, var_name, int_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(inout) :: int_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_integer_type, & - size(int_data), ix) - int_data = cfg%vars(ix)%int_data - end subroutine get_int_array - - !> Get a character array of a given name - subroutine get_string_array(cfg, var_name, char_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - character(len=*), intent(inout) :: char_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_string_type, & - size(char_data), ix) - char_data = cfg%vars(ix)%char_data - end subroutine get_string_array - - !> Get a logical array of a given name - subroutine get_logic_array(cfg, var_name, logic_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - logical, intent(inout) :: logic_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_logic_type, & - size(logic_data), ix) - logic_data = cfg%vars(ix)%logic_data - end subroutine get_logic_array - - !> Get a real value of a given name - subroutine get_real(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - real(dp), intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_real_type, 1, ix) - res = cfg%vars(ix)%real_data(1) - end subroutine get_real - - !> Get a integer value of a given name - subroutine get_int(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(inout) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_integer_type, 1, ix) - res = cfg%vars(ix)%int_data(1) - end subroutine get_int - - !> Get a logical value of a given name - subroutine get_logic(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - logical, intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_logic_type, 1, ix) - res = cfg%vars(ix)%logic_data(1) - end subroutine get_logic - - !> Get a character value of a given name - subroutine get_string(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - character(len=*), intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_string_type, 1, ix) - res = cfg%vars(ix)%char_data(1) - end subroutine get_string - - !> Get or add a real array of a given name - subroutine add_get_real_array(cfg, var_name, real_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(inout) :: real_data(:) - logical, intent(in), optional :: dynamic_size - - call add_real_array(cfg, var_name, real_data, comment, dynamic_size) - call get_real_array(cfg, var_name, real_data) - end subroutine add_get_real_array - - !> Get or add a integer array of a given name - subroutine add_get_int_array(cfg, var_name, int_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(inout) :: int_data(:) - logical, intent(in), optional :: dynamic_size - - call add_int_array(cfg, var_name, int_data, comment, dynamic_size) - call get_int_array(cfg, var_name, int_data) - end subroutine add_get_int_array - - !> Get or add a character array of a given name - subroutine add_get_string_array(cfg, var_name, char_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - character(len=*), intent(inout) :: char_data(:) - logical, intent(in), optional :: dynamic_size - - call add_string_array(cfg, var_name, char_data, comment, dynamic_size) - call get_string_array(cfg, var_name, char_data) - end subroutine add_get_string_array - - !> Get or add a logical array of a given name - subroutine add_get_logic_array(cfg, var_name, logic_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(inout) :: logic_data(:) - logical, intent(in), optional :: dynamic_size - - call add_logic_array(cfg, var_name, logic_data, comment, dynamic_size) - call get_logic_array(cfg, var_name, logic_data) - end subroutine add_get_logic_array - - !> Get or add a real value of a given name - subroutine add_get_real(cfg, var_name, real_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(inout) :: real_data - - call add_real(cfg, var_name, real_data, comment) - call get_real(cfg, var_name, real_data) - end subroutine add_get_real - - !> Get or add a integer value of a given name - subroutine add_get_int(cfg, var_name, int_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(inout) :: int_data - - call add_int(cfg, var_name, int_data, comment) - call get_int(cfg, var_name, int_data) - end subroutine add_get_int - - !> Get or add a logical value of a given name - subroutine add_get_logic(cfg, var_name, logical_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(inout) :: logical_data - - call add_logic(cfg, var_name, logical_data, comment) - call get_logic(cfg, var_name, logical_data) - end subroutine add_get_logic - - !> Get a character value of a given name - subroutine add_get_string(cfg, var_name, string_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - character(len=*), intent(inout) :: string_data - - call add_string(cfg, var_name, string_data, comment) - call get_string(cfg, var_name, string_data) - end subroutine add_get_string - - !> Get the size of a variable - subroutine CFG_get_size(cfg, var_name, res) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: res - integer :: ix - - call get_var_index(cfg, var_name, ix) - if (ix /= -1) then - res = cfg%vars(ix)%var_size - else - res = -1 - call handle_error("CFG_get_size: variable ["//var_name//"] not found") - end if - end subroutine CFG_get_size - - !> Get the type of a given variable of a configuration type - subroutine CFG_get_type(cfg, var_name, res) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: res - integer :: ix - - call get_var_index(cfg, var_name, ix) - - if (ix /= -1) then - res = cfg%vars(ix)%var_type - else - res = -1 - call handle_error("CFG_get_type: variable ["//var_name//"] not found") - end if - end subroutine CFG_get_type - - !> Routine to ensure that enough storage is allocated for the configuration - !> type. If not the new size will be twice as much as the current size. If no - !> storage is allocated yet a minumum amount of starage is allocated. - subroutine ensure_free_storage(cfg) - type(CFG_t), intent(inout) :: cfg - type(CFG_var_t), allocatable :: cfg_copy(:) - integer, parameter :: min_dyn_size = 100 - integer :: cur_size, new_size - - if (allocated(cfg%vars)) then - cur_size = size(cfg%vars) - - if (cur_size < cfg%num_vars + 1) then - new_size = 2 * cur_size - allocate(cfg_copy(cur_size)) - cfg_copy = cfg%vars - deallocate(cfg%vars) - allocate(cfg%vars(new_size)) - cfg%vars(1:cur_size) = cfg_copy - end if - else - allocate(cfg%vars(min_dyn_size)) - end if - - end subroutine ensure_free_storage - - !> Routine to find the indices of entries in a string - subroutine get_fields_string(line, delims, n_max, n_found, ixs_start, ixs_end) - !> The line from which we want to read - character(len=*), intent(in) :: line - !> A string with delimiters. For example delims = " ,'"""//tab_char - character(len=*), intent(in) :: delims - !> Maximum number of entries to read in - integer, intent(in) :: n_max - !> Number of entries found - integer, intent(inout) :: n_found - !> On return, ix_start(i) holds the starting point of entry i - integer, intent(inout) :: ixs_start(n_max) - !> On return, ix_end(i) holds the end point of entry i - integer, intent(inout) :: ixs_end(n_max) - - integer :: ix, ix_prev - - ix_prev = 0 - n_found = 0 - - do while (n_found < n_max) - - ! Find the starting point of the next entry (a non-delimiter value) - ix = verify(line(ix_prev+1:), delims) - if (ix == 0) exit - - n_found = n_found + 1 - ixs_start(n_found) = ix_prev + ix ! This is the absolute position in 'line' - - ! Get the end point of the current entry (next delimiter index minus one) - ix = scan(line(ixs_start(n_found)+1:), delims) - 1 - - if (ix == -1) then ! If there is no last delimiter, - ixs_end(n_found) = len(line) ! the end of the line is the endpoint - else - ixs_end(n_found) = ixs_start(n_found) + ix - end if - - ix_prev = ixs_end(n_found) ! We continue to search from here - end do - - end subroutine get_fields_string - - !> Performa a binary search for the variable 'var_name' - subroutine binary_search_variable(cfg, var_name, ix) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: ix - integer :: i_min, i_max, i_mid - - i_min = 1 - i_max = cfg%num_vars - ix = - 1 - - do while (i_min < i_max) - i_mid = i_min + (i_max - i_min) / 2 - if ( llt(cfg%vars(i_mid)%var_name, var_name) ) then - i_min = i_mid + 1 - else - i_max = i_mid - end if - end do - - ! If not found, binary_search_variable is not set here, and stays -1 - if (i_max == i_min .and. cfg%vars(i_min)%var_name == var_name) then - ix = i_min - else - ix = -1 - end if - end subroutine binary_search_variable - - !> Sort the variables for faster lookup - subroutine CFG_sort(cfg) - type(CFG_t), intent(inout) :: cfg - - call qsort_config(cfg%vars(1:cfg%num_vars)) - cfg%sorted = .true. - end subroutine CFG_sort - - !> Simple implementation of quicksort algorithm to sort the variable list alphabetically. - recursive subroutine qsort_config(list) - type(CFG_var_t), intent(inout) :: list(:) - integer :: split_pos - - if (size(list) > 1) then - call parition_var_list(list, split_pos) - call qsort_config( list(:split_pos-1) ) - call qsort_config( list(split_pos:) ) - end if - end subroutine qsort_config - - !> Helper routine for quicksort, to perform partitioning - subroutine parition_var_list(list, marker) - type(CFG_var_t), intent(inout) :: list(:) - integer, intent(out) :: marker - integer :: left, right, pivot_ix - type(CFG_var_t) :: temp - character(len=CFG_name_len) :: pivot_value - - left = 0 - right = size(list) + 1 - - ! Take the middle element as pivot - pivot_ix = size(list) / 2 - pivot_value = list(pivot_ix)%var_name - - do while (left < right) - - right = right - 1 - do while (lgt(list(right)%var_name, pivot_value)) - right = right - 1 - end do - - left = left + 1 - do while (lgt(pivot_value, list(left)%var_name)) - left = left + 1 - end do - - if (left < right) then - temp = list(left) - list(left) = list(right) - list(right) = temp - end if - end do - - if (left == right) then - marker = left + 1 - else - marker = left - end if - end subroutine parition_var_list - - !> Clear all data from a CFG_t object, so that it can be reused. Note that - !> this also happens automatically when such an object goes out of scope. - subroutine CFG_clear(cfg) - implicit none - type(CFG_t) :: cfg - - cfg%sorted = .false. - cfg%num_vars = 0 - if(allocated(cfg%vars)) then - deallocate(cfg%vars) - endif - end subroutine CFG_clear - -end module m_config diff --git a/parser/old/LICENSE b/parser/old/LICENSE deleted file mode 100644 index 9cecc1d..0000000 --- a/parser/old/LICENSE +++ /dev/null @@ -1,674 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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If not, see . - -Also add information on how to contact you by electronic and paper mail. - - If the program does terminal interaction, make it output a short -notice like this when it starts in an interactive mode: - - {project} Copyright (C) {year} {fullname} - This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. - This is free software, and you are welcome to redistribute it - under certain conditions; type `show c' for details. - -The hypothetical commands `show w' and `show c' should show the appropriate -parts of the General Public License. Of course, your program's commands -might be different; for a GUI interface, you would use an "about box". - - You should also get your employer (if you work as a programmer) or school, -if any, to sign a "copyright disclaimer" for the program, if necessary. -For more information on this, and how to apply and follow the GNU GPL, see -. - - The GNU General Public License does not permit incorporating your program -into proprietary programs. If your program is a subroutine library, you -may consider it more useful to permit linking proprietary applications with -the library. If this is what you want to do, use the GNU Lesser General -Public License instead of this License. But first, please read -. diff --git a/parser/old/Makefile b/parser/old/Makefile deleted file mode 100644 index e139e6a..0000000 --- a/parser/old/Makefile +++ /dev/null @@ -1,34 +0,0 @@ -# Use gfortran unless already defined -F90 ?= ifort - -ifeq ($(F90), gfortran) - FFLAGS ?= -O2 -g -std=f2008 -Wall -Wextra -else ifeq ($(F90), ifort) - FFLAGS := -O2 -stand f08 -warn all -endif - -OBJS := m_config.o -LIB := libconfig_fortran.a -EXAMPLES := example_1 example_2 - -.PHONY: all test clean - -all: $(LIB) $(EXAMPLES) - -$(LIB): $(OBJS) - $(RM) $@ - $(AR) rcs $@ $^ - -clean: - $(RM) $(EXAMPLES) m_config.o m_config.mod $(LIB) - -# Dependency information -$(EXAMPLES): m_config.o - -# How to get .o object files from .f90 source files -%.o: %.f90 - $(F90) -c -o $@ $< $(FFLAGS) - -# How to get executables from .o object files -%: %.o - $(F90) -o $@ $^ $(FFLAGS) diff --git a/parser/old/README.md b/parser/old/README.md deleted file mode 100644 index f67ad2e..0000000 --- a/parser/old/README.md +++ /dev/null @@ -1,164 +0,0 @@ -# config_fortran - -A configuration file parser for Fortran. The intended usage is as follows: - -1. You create your configuration variables, by providing a default value and - a description. -2. You read in a text file in which new values are specified for (some of) the - variables. -3. You use the updated values in your program, so that there is no need to recompile. - -Steps 1 and 2 can also be reversed, so that you read in the configuration files -before specifying the variables. Variables can be of type integer, real, -logical/bool, or string, and they can also be an array of such types. - -## Example - -Suppose you want to use a grid of size `n_grid`, then you could do: - - integer :: n_grid - type(CFG_t) :: my_cfg - - call CFG_add(my_cfg, "grid_size", 1024, "Size of the grid") - call CFG_read_file(my_cfg, "my_input_file.txt") - call CFG_get(my_cfg, "grid_size", n_grid) - -Here, the default grid size will be 1024. If the file `my_input_file.txt` contains a line - - grid_size = 512 - -the actual grid size used in your program will be 512. It is also possible to -read the file first, and to combine the `add` and the `get`: - - integer :: n_grid = 1024 - type(CFG_t) :: my_cfg - - call CFG_read_file(my_cfg, "my_input_file.txt") - call CFG_add_get(my_cfg, "grid_size", n_grid, "Size of the grid") - -When parsing the input file, the variable `n_grid` will be stored as plain text, -since its type is not yet known. The call `CFG_add_get` converts it to the right -type. The files `example_1.f90` and `example_2.f90` provide further usage -examples. - -The current configuration can be stored in a file with `CFG_write`, which can -then be used as input again. It is also possible to write markdown files with -`CFG_write_markdown`. Writing to the special file name `"stdout"` causes the -configuration to be printed to the screen. By specifying the optional argument -`hide_unused=.true.`, only the variables whose value was used through a -`CFG_get` (or `CFG_add_get`) are included. - -## Command line arguments - -A routine `CFG_update_from_arguments` is included, which parses command line arguments. Currently, two types of arguments are supported, as shown in the examples below. - - # Read in two configuration files - ./my_program config_1.cfg config_2.cfg - - # Read in two variables - ./my_program -var_1=value -var_2=value - - # Read in an array of variables - ./my_program -var_2='value value' - - # Mix the above options - ./my_program config_1.cfg config_2.cfg -var_1=value -var_2=value - -Note that variable specifications should be preceded by a dash (`-`). - -## Configuration file syntax - -There are different types of lines: - -1. Blank lines, or lines only containing a comment (`# ...` or `; ...`), which are ignored. -2. Lines indicating the start of a category: `[category_name]` -3. Lines with an `=`-sign. If they are part of a user-defined category, they - should start with an indent. -4. Lines with a `+=` sign. For a scalar string variable, this will append to the - string. On an array, this will append an element to the array. On other types - of variables, this operation gives an error. - -An example of a configuration file is shown below - - age = 29 - name = John - - [weather] - temperature = 25.2 - humidity = 23.5 - - happy = .true. - - weather%temperature = 23.9 - -Note that `temperature` and `humidity` are indented, and that `happy` is not, -which means that `happy` is not part of weather (it is in the default unnamed -category). At least two spaces or a tab counts as indentation. Outside an indented -`[weather]` group, you can directly refer to its members by using e.g. -`weather%temperature`, as is done on the last line. To place variables in a -category, you add them like this: - - call CFG_add(my_cfg, "weather%temperature", 25.0_dp, "The temperature") - -Variables can also be arrays: - - name_of_variable = value1 [value2 value3 ...] # Optional comment - -The extra values `[value2 value3 ...]` are omitted for a scalar variable. You -can create variables of varying array size, by specifying `dynamic_size=.true.` -when creating a config variable: - - call CFG_add(my_cfg, "numbers", [1, 2], "Comment", dynamic_size=.true.) - -## Methods - -* `CFG_add`: Add a variable to the configuration -* `CFG_get`: Get the value of a variable -* `CFG_add_get`: First `CFG_add`, then `CFG_get` -* `CFG_check`: Check whether all variables read from files have been defined. - This is automatically performed on `CFG_write` and `CFG_write_markdown`. -* `CFG_get_size`: Get the array size of a variable -* `CFG_get_type`: Get the type of a variable -* `CFG_sort`: Sort the configuration (for faster lookup when there are many variables) -* `CFG_write`: Write the configuration to a standard text/config file, which can - be read in again. By default, only the variables that were used are printed. -* `CFG_write_markdown`: Write the configuration to a file in markdown format -* `CFG_read_file`: Read in a configuration file -* `CFG_update_from_arguments`: Read in the program's arguments as configuration files. -* `CFG_clear`: Clear config for reuse - -## Requirements - -A modern Fortran compiler that supports Fortran 2008. The included `Makefile` -was written for `gfortran` (the default) and `ifort`, which you can enable by -typing `make F90=ifort`. - -## Comparison to Fortran namelists - -Benefits of config_fortran: - -* You can read in (1D) arrays of unknown size -* Settings have documentation, and you can write "documented" output in text or markdown format -* If you don't want to use global variables, you have to open and read namelists in each module that requires parameters. I think it's nicer to read in a config_fortran type object once and pass that to the modules -* You can spread out settings over multiple files, which is convenient for setting up parameter studies (this can be done with namelists, but it's not trivial) -* Flexibility: although namelist implementations slightly differ, you cannot change them like you can config_fortran. Config_fortran for example allows to write only those settings that have been requested in a program. - -Benefits of namelist format: - -* More standard, although not completely the same for different vendors/versions yet -* Support for array(3) = ... syntax -* Support for array = 10*'dummy' syntax - -(*Of course, points 2 & 3 could easily be implemented in config_fortran*) - -## Alternatives - -* [libconfig](http://www.hyperrealm.com/libconfig/) (C/C++) -* [config4*](http://www.config4star.org/) (C/C++) -* [KRACKEN](http://www.urbanjost.altervista.org/LIBRARY/libCLI/arguments/src2015/krackenhelp.html) (Fortran argument parser) -* [FLAP](https://github.com/szaghi/FLAP) (Fortran 2003+ argument parser) -* [FiNeR](https://github.com/szaghi/FiNeR) (Fortran 2003+ config file parser) - -## TODO - -* Write tests diff --git a/parser/old/benzene.xyz b/parser/old/benzene.xyz deleted file mode 100644 index c45fd86..0000000 --- a/parser/old/benzene.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 -benzene example - C 0.00000 1.40272 0.00000 - H 0.00000 2.49029 0.00000 - C -1.21479 0.70136 0.00000 - H -2.15666 1.24515 0.00000 - C -1.21479 -0.70136 0.00000 - H -2.15666 -1.24515 0.00000 - C 0.00000 -1.40272 0.00000 - H 0.00000 -2.49029 0.00000 - C 1.21479 -0.70136 0.00000 - H 2.15666 -1.24515 0.00000 - C 1.21479 0.70136 0.00000 - H 2.15666 1.24515 0.00000 \ No newline at end of file diff --git a/parser/old/example_1.f90 b/parser/old/example_1.f90 deleted file mode 100644 index 9ca721d..0000000 --- a/parser/old/example_1.f90 +++ /dev/null @@ -1,138 +0,0 @@ -program test_m_config - use m_config - - integer, parameter :: dp = kind(0.0d0) - type(CFG_t) :: my_cfg - - ! Some dummy variables - real(dp), allocatable :: trial_energy(:) - integer :: n_reals - character(len=20) :: fmt_string - - character(len=20) :: sections - logical :: optimize_wavefunction, optimize_ci - logical :: optimize_jastrow, optimize_orbitals - - ! general block - character(len=100) :: title, filename, molecule - character(len=50) :: output_directory - character(len=50) :: pool - character(len=50) :: basis - character(len=50) :: pseudo - - ! mixed block - - character(len=20) :: unit - integer :: maximum_iterations - logical :: restart_vmc - - - - ! title and external files - call CFG_add(my_cfg, "title", "this/is/a/filename", & - "A string containing a filename") - - call CFG_add(my_cfg, "filename", "this/is/a/filename", & - "A string containing a filename") - - call CFG_add(my_cfg, "molecule", "h2o.xyz", & - "Molecule's coordinates in xyz file format") - - - - ! General block - call CFG_add(my_cfg, "general%output_directory", "./", & - "output directory") - - call CFG_add(my_cfg, "general%pool", "./pool", & - "a pool directory containing required files") - - call CFG_add(my_cfg, "general%basis", "./pool/basis", & - "a basis file with its location") - - call CFG_add(my_cfg, "general%pseudo", "./pool/pseudo", & - "a pseudopotential file with its location") - - - ! a block containing mixed data - call CFG_add(my_cfg, "mixed%unit", "eV", & - "Energy unit") - - call CFG_add(my_cfg, "mixed%maximum_iterations", 250, & - "Maximum iterations") - - call CFG_add(my_cfg, "mixed%trial_energy", (/13.37_dp, 13.40_dp, 13.80_dp , 14.00_dp /), & - "Trial energies", dynamic_size=.true.) - - call CFG_add(my_cfg, "mixed%restart_vmc", .true., & - "Restart VMC ? ") - - - ! optimization block logical - call CFG_add(my_cfg, "optimization_flags%optimize_wavefunction", .false., & - "optimize wavefunctions") - - call CFG_add(my_cfg, "optimization_flags%optimize_ci", .false., & - "optimize ci") - - call CFG_add(my_cfg, "optimization_flags%optimize_orbitals", .false., & - "optimize orbitals") - - call CFG_add(my_cfg, "optimization_flags%optimize_jastrow", .false., & - "optimize jastrow") - - - ! Sort the configuration (this can speed up looking for variables, but only if - ! you have a sufficiently large number of them) - call CFG_sort(my_cfg) - - - print *, "Reading in example_1_input.cfg" - call CFG_read_file(my_cfg, "example_1_input.cfg") ! Update values with file - - print *, "----------------------------------------" - - print *, "----------------------------------------" - print *, "The code below demonstrates how to get values: " - print *, "----------------------------------------" - print *, "" - ! Ravindra added stuff - - ! title and external files - call CFG_get(my_cfg, "title", title) - call CFG_get(my_cfg, "filename", filename) - call CFG_get(my_cfg, "molecule", molecule) - - - call CFG_get(my_cfg, "general%output_directory", output_directory) - call CFG_get(my_cfg, "general%pool", pool) - call CFG_get(my_cfg, "general%basis", basis) - call CFG_get(my_cfg, "general%pseudo", pseudo) - - - call CFG_get(my_cfg, "mixed%unit", unit) - call CFG_get(my_cfg, "mixed%maximum_iterations", maximum_iterations) - call CFG_get(my_cfg, "mixed%restart_vmc", restart_vmc) - - call CFG_get_size(my_cfg, "mixed%trial_energy", n_reals) - ! Generate format string for trial energy values - write(fmt_string, "(A,I0,A)") "(A25,", n_reals, "F10.5)" - - allocate(trial_energy(n_reals)) - call CFG_get(my_cfg, "mixed%trial_energy", trial_energy) -! write(*, fmt_string) "Trial Energies ", trial_energy - deallocate(trial_energy) - - - call CFG_get(my_cfg, "optimization_flags%optimize_wavefunction", optimize_wavefunction) - call CFG_get(my_cfg, "optimization_flags%optimize_ci", optimize_ci) - call CFG_get(my_cfg, "optimization_flags%optimize_orbitals", optimize_orbitals) - call CFG_get(my_cfg, "optimization_flags%optimize_jastrow", optimize_jastrow) - - - ! final printing part - call CFG_write(my_cfg, "stdout") ! Write to stdout - call CFG_write(my_cfg, "example_1_output.cfg") ! Write to file - call CFG_write_markdown(my_cfg, "example_1_output.md") ! Write markdown file - -end program test_m_config diff --git a/parser/old/example_1_input.cfg b/parser/old/example_1_input.cfg deleted file mode 100644 index 5a689f0..0000000 --- a/parser/old/example_1_input.cfg +++ /dev/null @@ -1,31 +0,0 @@ - -# Quotation marks for strings are optional - -title = "A sample champ input file specification in config format" - -[general] - output_directory = "./" - pool = ./pool - basis = ./pool/BFD-T-normf0 - pseudo = "./pool/BFD" - -[mixed] - # energy units - unit = "Ha" - maximum_iterations = 1000 # max_iter - trial_energy = 12.0 12.4 12.6 12.8 13.0 # a range can be specified - restart_vmc = true # .true. T true TRUE - - -# A string containing a filename: -filename = 'another_file' - -# load molecular coordinates using special keyword molecule -molecule = benzene.xyz - - -[optimization_flags] - optimize_wavefunction = F # Comments after the keywords allowed - optimize_ci = true - optimize_orbitals = .true. - optimize_jastrow = true diff --git a/parser/old/example_1_output.cfg b/parser/old/example_1_output.cfg deleted file mode 100644 index 5d1fd46..0000000 --- a/parser/old/example_1_output.cfg +++ /dev/null @@ -1,48 +0,0 @@ -# A string containing a filename: -filename = 'another_file' - -[general] - # a basis file with its location: - basis = './pool/BFD-T-normf0' - - # output directory: - output_directory = './' - - # a pool directory containing required files: - pool = './pool' - - # a pseudopotential file with its location: - pseudo = './pool/BFD' - -[mixed] - # Maximum iterations: - maximum_iterations = 1000 - - # Restart VMC ?: - restart_vmc = T - - # Trial energies: - trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000 - - # Energy unit: - unit = 'Ha' - -# Molecule's coordinates in xyz file format: -molecule = 'benzene.xyz' - -[optimization_flags] - # optimize ci: - optimize_ci = T - - # optimize jastrow: - optimize_jastrow = T - - # optimize orbitals: - optimize_orbitals = T - - # optimize wavefunctions: - optimize_wavefunction = F - -# A string containing a filename: -title = 'A sample champ input file specification in config format' - diff --git a/parser/old/example_1_output.md b/parser/old/example_1_output.md deleted file mode 100644 index 1328e63..0000000 --- a/parser/old/example_1_output.md +++ /dev/null @@ -1,74 +0,0 @@ -# Configuration file (markdown format) - -## No category - -* A string containing a filename - - filename = 'another_file' - -## general - -* a basis file with its location - - basis = './pool/BFD-T-normf0' - -* output directory - - output_directory = './' - -* a pool directory containing required files - - pool = './pool' - -* a pseudopotential file with its location - - pseudo = './pool/BFD' - -## mixed - -* Maximum iterations - - maximum_iterations = 1000 - -* Restart VMC ? - - restart_vmc = T - -* Trial energies - - trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000 - -* Energy unit - - unit = 'Ha' - -## No category - -* Molecule's coordinates in xyz file format - - molecule = 'benzene.xyz' - -## optimization_flags - -* optimize ci - - optimize_ci = T - -* optimize jastrow - - optimize_jastrow = T - -* optimize orbitals - - optimize_orbitals = T - -* optimize wavefunctions - - optimize_wavefunction = F - -## No category - -* A string containing a filename - - title = 'A sample champ input file specification in config format' - diff --git a/parser/old/example_2.f90 b/parser/old/example_2.f90 deleted file mode 100644 index 936a26b..0000000 --- a/parser/old/example_2.f90 +++ /dev/null @@ -1,39 +0,0 @@ -program test_m_config2 - use m_config - - integer, parameter :: dp = kind(0.0d0) - type(CFG_t) :: my_cfg - - ! Some dummy variables - integer :: my_int - - print *, "Testing m_config.f90 (test 2)" - print *, "This program reads its arguments as configuration files" - print *, "Try running it like this:" - print *, "./example_2" - print *, "./example_2 example_2_input.cfg -array%int='13 37'" - print *, "" - - call CFG_update_from_arguments(my_cfg) - - call CFG_add(my_cfg, "scalar%real", 1.0_dp, "my_real") - call CFG_add(my_cfg, "scalar%logic", .true., "my_logic") - - print *, "Using CFG_add_get you can immediately get the value" - print *, "that previously has been read in, for example:" - my_int = 5 - call CFG_add_get(my_cfg, "scalar%int", my_int, "my_int") - print *, "scalar%int: ", my_int - print *, "" - - call CFG_add(my_cfg, "scalar%string", "a string", "my_string") - call CFG_add(my_cfg, "array%real", [1.0_dp, 2.0_dp], "my_reals", dynamic_size=.true.) - call CFG_add(my_cfg, "array%logic", [.true., .true.], "my_logics", dynamic_size=.true.) - call CFG_add(my_cfg, "array%int", [1, 2], "my_ints", dynamic_size=.true.) - call CFG_add(my_cfg, "array%string", ["A", "B"], "my_strings", dynamic_size=.true.) - - call CFG_write(my_cfg, "stdout", custom_first=.true.) ! Write to screen - call CFG_write(my_cfg, "example_2_output.cfg") ! Write to file - call CFG_write_markdown(my_cfg, "example_2_output.md") ! Write markdown file - -end program test_m_config2 diff --git a/parser/old/example_2_input.cfg b/parser/old/example_2_input.cfg deleted file mode 100644 index a4f17bb..0000000 --- a/parser/old/example_2_input.cfg +++ /dev/null @@ -1,25 +0,0 @@ -[array] - # my_string_array: - string = 'hello' 'you' - - # my_int_array: - int = 5 6 - - # my_logic_array: - logic = f f - - # my_real_array: - real = 5. 6. - -[scalar] - # my_string: - string = 'book' - - # my_int: - int = 2 - - # my_logic: - logic = F - - # my_real: - real = 2. diff --git a/parser/old/m_config.f90 b/parser/old/m_config.f90 deleted file mode 100644 index d150ced..0000000 --- a/parser/old/m_config.f90 +++ /dev/null @@ -1,1441 +0,0 @@ -!> Module that allows working with a configuration file -module m_config - - implicit none - private - - !> The double precision kind-parameter - integer, parameter :: dp = kind(0.0d0) - - integer, parameter :: CFG_num_types = 4 !< Number of variable types - integer, parameter :: CFG_integer_type = 1 !< Integer type - integer, parameter :: CFG_real_type = 2 !< Real number type - integer, parameter :: CFG_string_type = 3 !< String type - integer, parameter :: CFG_logic_type = 4 !< Boolean/logical type - integer, parameter :: CFG_unknown_type = 0 !< Used before a variable is created - - !> Indicates a variable has its default value - integer, parameter :: CFG_set_by_default = 1 - !> Indicates a variable was set by a command line argument - integer, parameter :: CFG_set_by_arg = 2 - !> Indicates a variable was set by reading a file - integer, parameter :: CFG_set_by_file = 3 - - !> Names of the types - character(len=10), parameter :: CFG_type_names(0:CFG_num_types) = & - [character(len=10) :: "storage", "integer", "real", "string ", "logical"] - - integer, parameter :: CFG_name_len = 80 !< Maximum length of variable names - integer, parameter :: CFG_string_len = 200 !< Fixed length of string type - - !> Maximum number of entries in a variable (if it's an array) - integer, parameter :: CFG_max_array_size = 1000 - - character, parameter :: tab_char = char(9) - - !> The separator(s) for array-like variables (space, comma, ', ", and tab) - character(len=*), parameter :: CFG_separators = " ,'"""//tab_char - - !> The separator for categories (stored in var_name) - character(len=*), parameter :: CFG_category_separator = "%" - - !> The default string for data that is not yet stored - character(len=*), parameter :: unstored_data_string = "__UNSTORED_DATA_STRING" - - !> The type of a configuration variable - type CFG_var_t - private - !> Name of the variable - character(len=CFG_name_len) :: var_name - !> Description of variable - character(len=CFG_string_len) :: description - !> Type of variable - integer :: var_type - !> Size of variable, 1 means scalar, > 1 means array - integer :: var_size - !> Whether the variable size is flexible - logical :: dynamic_size - !> Whether the variable's value has been requested - logical :: used - !> How the variable has been set (default, command line, file) - integer :: set_by = CFG_set_by_default - !> Data that has been read in for this variable - character(len=CFG_string_len) :: stored_data - - ! These are the arrays used for storage. In the future, a "pointer" based - ! approach could be used. - real(dp), allocatable :: real_data(:) - integer, allocatable :: int_data(:) - character(len=CFG_string_len), allocatable :: char_data(:) - logical, allocatable :: logic_data(:) - end type CFG_var_t - - !> The configuration that contains all the variables - type CFG_t - logical :: sorted = .false. - integer :: num_vars = 0 - type(CFG_var_t), allocatable :: vars(:) - end type CFG_t - - type coords - real(dp), allocatable :: cartesian(:,:) - integer :: natoms - character (len=3), allocatable :: elements(:) - character (len=CFG_string_len) :: comment - end type coords - - - !> Interface to add variables to the configuration - interface CFG_add - module procedure add_real, add_real_array - module procedure add_int, add_int_array - module procedure add_string, add_string_array - module procedure add_logic, add_logic_array - end interface CFG_add - - !> Interface to get variables from the configuration - interface CFG_get - module procedure get_real, get_real_array - module procedure get_int, get_int_array - module procedure get_logic, get_logic_array - module procedure get_string, get_string_array - end interface CFG_get - - !> Interface to get variables from the configuration - interface CFG_add_get - module procedure add_get_real, add_get_real_array - module procedure add_get_int, add_get_int_array - module procedure add_get_logic, add_get_logic_array - module procedure add_get_string, add_get_string_array - end interface CFG_add_get - - ! Public types - public :: CFG_t - public :: CFG_integer_type - public :: CFG_real_type - public :: CFG_string_type - public :: CFG_logic_type - public :: CFG_type_names - - ! Constants - public :: CFG_name_len - public :: CFG_string_len - public :: CFG_max_array_size - - ! Public methods - public :: CFG_add - public :: CFG_get - public :: CFG_add_get - public :: CFG_get_size - public :: CFG_get_type - public :: CFG_check - public :: CFG_sort - public :: CFG_write - public :: CFG_write_markdown - public :: CFG_read_file - public :: CFG_read_xyz - public :: CFG_update_from_arguments - public :: CFG_update_from_line - public :: CFG_clear - public :: coords -contains - - !> Read command line arguments. Both files and variables can be specified, for - !> example as: ./my_program config.cfg -n_runs=3 - !> - !> config files should have an extension .cfg or .txt - !> command line arguments should be preceded by a single dash - subroutine CFG_update_from_arguments(cfg, ignore_unknown) - type(CFG_t),intent(inout) :: cfg - !> Ignore unknown arguments (default: false) - logical, intent(in), optional :: ignore_unknown - character(len=CFG_string_len) :: arg - integer :: ix, n - logical :: valid_syntax, strict - character(len=4) :: extension - - strict = .true.; if (present(ignore_unknown)) strict = .not. ignore_unknown - - do ix = 1, command_argument_count() - call get_command_argument(ix, arg) - - n = len_trim(arg) - if (n > 3) extension = arg(n-3:) - - ! Look for arguments starting with a single dash - if (arg(1:1) == '-' .and. arg(2:2) /= '-') then - ! This sets a variable - call parse_line(cfg, CFG_set_by_arg, arg(2:), valid_syntax) - - if (.not. valid_syntax) then - call handle_error("Invalid variable specified on command line") - end if - else if (arg(1:1) /= '-' .and. & - (extension == ".cfg" .or. extension == ".txt")) then - ! Read a configuration file - call CFG_read_file(cfg, trim(arg)) - else if (strict) then - print *, "This error message can be disabled by setting" - print *, "ignore_unknown = .true. for CFG_update_from_arguments" - call handle_error("Unknown argument: " // trim(arg)) - end if - end do - end subroutine CFG_update_from_arguments - - !> Update the configuration by parsing a line - subroutine CFG_update_from_line(cfg, line) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: line - logical :: valid_syntax - - ! This sets a variable - call parse_line(cfg, CFG_set_by_arg, line, valid_syntax) - - if (.not. valid_syntax) then - call handle_error("CFG_set: invalid syntax") - end if - end subroutine CFG_update_from_line - - !> This routine will be called if an error occurs in one of the subroutines of - !> this module. - subroutine handle_error(err_string) - character(len=*), intent(in) :: err_string - - print *, "The following error occured in m_config:" - print *, trim(err_string) - - ! It is usually best to quit after an error, to make sure the error message - ! is not overlooked in the program's output - error stop - end subroutine handle_error - - !> Return the index of the variable with name 'var_name', or -1 if not found. - subroutine get_var_index(cfg, var_name, ix) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: ix - integer :: i - - if (cfg%sorted) then - call binary_search_variable(cfg, var_name, ix) - else - ! Linear search - do i = 1, cfg%num_vars - if (cfg%vars(i)%var_name == var_name) exit - end do - - ! If not found, set i to -1 - if (i == cfg%num_vars + 1) i = -1 - ix = i - end if - - end subroutine get_var_index - - !> Update the variables in the configartion with the values found in 'filename' - subroutine CFG_read_file(cfg, filename) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: filename - - integer, parameter :: my_unit = 123 - integer :: io_state - integer :: line_number - logical :: valid_syntax - character(len=CFG_name_len) :: line_fmt - character(len=CFG_string_len) :: err_string - character(len=CFG_string_len) :: line - character(len=CFG_name_len) :: category - - open(my_unit, file=trim(filename), status="old", action="read") - write(line_fmt, "(A,I0,A)") "(A", CFG_string_len, ")" - - category = "" ! Default category is empty - line_number = 0 - - do - read(my_unit, FMT=trim(line_fmt), ERR=998, end=999) line - line_number = line_number + 1 - - call parse_line(cfg, CFG_set_by_file, line, valid_syntax, category) - - if (.not. valid_syntax) then - write(err_string, *) "Cannot read line ", line_number, & - " from ", trim(filename) - call handle_error(err_string) - end if - end do - - ! Error handling -998 write(err_string, "(A,I0,A,I0)") " IOSTAT = ", io_state, & - " while reading from " // trim(filename) // " at line ", & - line_number - call handle_error("CFG_read_file:" // err_string) - - ! Routine ends here if the end of "filename" is reached -999 close(my_unit, iostat=io_state) - - end subroutine CFG_read_file - - !> Update the variables in the configartion with the values found in 'filename.xyz' - subroutine CFG_read_xyz(coordinates, filename) - type(coords), intent(inout) :: coordinates - character(len=*), intent(in) :: filename - - integer, parameter :: my_unit = 786 - integer :: io_state - integer :: line_number - logical :: valid_syntax - character(len=CFG_name_len) :: line_fmt - character(len=CFG_string_len) :: err_string - character(len=CFG_string_len) :: line - character(len=CFG_name_len) :: category - - open(my_unit, file=trim(filename), status="old", action="read") - write(line_fmt, "(A,I0,A)") "(A", CFG_string_len, ")" - - category = "" ! Default category is empty - line_number = 0 - - do - read(my_unit, FMT=trim(line_fmt), ERR=998, end=999) line - line_number = line_number + 1 - if (line_number == 1) then - ! parse the line and store the number as number of atoms - coordinates%natoms = adjustl(line) - allocate((coordinates%cartesian(3,coordinates%natoms))) - write(*,*) "Number of atoms from the xyz file", coordinates%natoms - elseif (line_number == 2) then - ! parse the line and store the string as a comment - coordinates%comment = adjustl(line) - write(*,*) "Comment from the xyz file", coordinates%comment - else - ! parse the line and store the variables - call prepare_get_var(coordinates, "", CFG_string_type, 1, 1) ! 1 for element name and 1 is the position where line starts - call prepare_get_var(coordinates, "", CFG_real_type, 3, 2) ! 3 for x,y,z and 2 is the position where numbers start - real_data = cfg%vars(ix)%real_data - - call parse_xyz(coordinates, line) - coordinates%cartesian(3,coordinates%natoms) - endif - end do - - ! Error handling - 998 write(err_string, "(A,I0,A,I0)") " IOSTAT = ", io_state, & - " while reading from " // trim(filename) // " at line ", & - line_number - call handle_error("CFG_read_xyz:" // err_string) - - ! Routine ends here if the end of "filename" is reached - 999 close(my_unit, iostat=io_state) - - end subroutine CFG_read_xyz - - !> Update the cfg by parsing xyz file line by line - subroutine parse_xyz(coordinates, line_arg) - type(coords), intent(inout) :: coordinates - character(len=*), intent(in) :: line_arg !< Line to parse - logical :: append - character(len=CFG_string_len) :: line - - character(len=CFG_name_len) :: var_name, category - integer :: ix, equal_sign_ix - logical :: append - - - ! Work on a copy - line = line_arg - - call trim_comment(line, '#;') - - ! Skip empty lines - if (line == "") return - - - if (ix <= 0) then - ! Variable still needs to be created, for now store data as a string - call prepare_store_var(cfg, trim(var_name), CFG_unknown_type, 1, & - "Not yet created", ix, .false.) - cfg%vars(ix)%stored_data = line - else - if (append) then - cfg%vars(ix)%stored_data = & - trim(cfg%vars(ix)%stored_data) // trim(line) - else - cfg%vars(ix)%stored_data = line - end if - - ! If type is known, read in values - if (cfg%vars(ix)%var_type /= CFG_unknown_type) then - call read_variable(cfg%vars(ix)) - end if - end if - - ! Store how the variable was set - cfg%vars(ix)%set_by = set_by - - end subroutine parse_xyz - - - - !> Update the cfg by parsing one line - subroutine parse_line(cfg, set_by, line_arg, valid_syntax, category_arg) - type(CFG_t), intent(inout) :: cfg - integer, intent(in) :: set_by !< Where the line came from - character(len=*), intent(in) :: line_arg !< Line to parse - logical, intent(out) :: valid_syntax - character(len=CFG_name_len), intent(inout), optional :: category_arg !< The category - character(len=CFG_name_len) :: var_name, category - integer :: ix, equal_sign_ix - logical :: append - character(len=CFG_string_len) :: line - - valid_syntax = .true. - - ! Work on a copy - line = line_arg - category = "" - if (present(category_arg)) category = category_arg - - call trim_comment(line, '#;') - - ! Skip empty lines - if (line == "") return - - ! Locate the '=' sign - equal_sign_ix = scan(line, '=') - - ! if there is no '='-sign then a category is indicated - if (equal_sign_ix == 0) then - line = adjustl(line) - - ! The category name should appear like this: [category_name] - ix = scan(line, ']') - if (line(1:1) /= '[' .or. ix == 0) then - valid_syntax = .false. - return - else - if (present(category_arg)) category_arg = line(2:ix-1) - return - end if - end if - - if (line(equal_sign_ix-1:equal_sign_ix) == '+=') then - append = .true. - var_name = line(1 : equal_sign_ix - 2) ! Set variable name - else - append = .false. - var_name = line(1 : equal_sign_ix - 1) ! Set variable name - end if - - ! If there are less than two spaces or a tab, reset to no category - if (var_name(1:2) /= " " .and. var_name(1:1) /= tab_char) then - category = "" - end if - - ! Replace leading tabs by spaces - ix = verify(var_name, tab_char) ! Find first non-tab character - var_name(1:ix-1) = "" - - ! Remove leading blanks - var_name = adjustl(var_name) - - ! Add category if it is defined - if (category /= "") then - var_name = trim(category) // CFG_category_separator // var_name - end if - - line = line(equal_sign_ix + 1:) ! Set line to the values behind the '=' sign - - ! Find variable corresponding to name in file - call get_var_index(cfg, var_name, ix) - - if (ix <= 0) then - ! Variable still needs to be created, for now store data as a string - call prepare_store_var(cfg, trim(var_name), CFG_unknown_type, 1, & - "Not yet created", ix, .false.) - cfg%vars(ix)%stored_data = line - else - if (append) then - cfg%vars(ix)%stored_data = & - trim(cfg%vars(ix)%stored_data) // trim(line) - else - cfg%vars(ix)%stored_data = line - end if - - ! If type is known, read in values - if (cfg%vars(ix)%var_type /= CFG_unknown_type) then - call read_variable(cfg%vars(ix)) - end if - end if - - ! Store how the variable was set - cfg%vars(ix)%set_by = set_by - - end subroutine parse_line - - subroutine read_variable(var) - type(CFG_var_t), intent(inout) :: var - integer :: n, n_entries - integer :: ix_start(CFG_max_array_size) - integer :: ix_end(CFG_max_array_size), stat - - ! Get the start and end positions of the line content, and the number of entries - call get_fields_string(var%stored_data, CFG_separators, & - CFG_max_array_size, n_entries, ix_start, ix_end) - - if (var%var_size /= n_entries) then - - if (.not. var%dynamic_size) then - ! Allow strings of length 1 to be automatically concatenated - if (var%var_type == CFG_string_type .and. var%var_size == 1) then - var%char_data(1) = trim(var%stored_data(ix_start(1):ix_end(n_entries))) - return ! Leave routine - else - call handle_error("read_variable: variable [" // & - & trim(var%var_name) // "] has the wrong size") - end if - else - var%var_size = n_entries - call resize_storage(var) - end if - end if - - do n = 1, n_entries - stat = 0 - select case (var%var_type) - case (CFG_integer_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%int_data(n) - case (CFG_real_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%real_data(n) - case (CFG_string_type) - var%char_data(n) = trim(var%stored_data(ix_start(n):ix_end(n))) - case (CFG_logic_type) - read(var%stored_data(ix_start(n):ix_end(n)), *, iostat=stat) var%logic_data(n) - end select - - if(stat /= 0) then - write (*, *) "** m_config error **" - write (*, *) "reading variable: ", trim(var%var_name) - write (*, *) "variable type: ", trim(CFG_type_names(var%var_type)) - write (*, *) "parsing value: ", var%stored_data(ix_start(n):ix_end(n)) - write (*, "(A,I0)") " iostat value: ", stat - stop - endif - end do - end subroutine read_variable - - subroutine trim_comment(line, comment_chars) - character(len=*), intent(inout) :: line - character(len=*), intent(in) :: comment_chars - character :: current_char, need_char - integer :: n - - ! Strip comments, but only outside quoted strings (so that var = '#yolo' is - ! valid when # is a comment char) - need_char = "" - - do n = 1, len(line) - current_char = line(n:n) - - if (need_char == "") then - if (current_char == "'") then - need_char = "'" ! Open string - else if (current_char == '"') then - need_char = '"' ! Open string - else if (index(comment_chars, current_char) /= 0) then - line = line(1:n-1) ! Trim line up to comment character - exit - end if - else if (current_char == need_char) then - need_char = "" ! Close string - end if - - end do - - end subroutine trim_comment - - subroutine CFG_check(cfg) - type(CFG_t), intent(in) :: cfg - integer :: n - character(len=CFG_string_len) :: err_string - - do n = 1, cfg%num_vars - if (cfg%vars(n)%var_type == CFG_unknown_type) then - write(err_string, *) "CFG_check: unknown variable ", & - trim(cfg%vars(n)%var_name), " specified" - call handle_error(err_string) - end if - end do - end subroutine CFG_check - - !> This routine writes the current configuration to a file with descriptions - subroutine CFG_write(cfg_in, filename, hide_unused, custom_first) - use iso_fortran_env - type(CFG_t), intent(in) :: cfg_in - character(len=*), intent(in) :: filename - !> Hide variables whose value was not requested - logical, intent(in), optional :: hide_unused - !> Show user-set variables first (default: false) - logical, intent(in), optional :: custom_first - logical :: hide_not_used, sort_set_by - type(CFG_t) :: cfg - integer :: i, j, n, io_state, myUnit - integer :: n_custom_set - integer, allocatable :: cfg_order(:) - character(len=CFG_name_len) :: name_format, var_name - character(len=CFG_name_len) :: category, prev_category - character(len=CFG_string_len) :: err_string - - hide_not_used = .false. - if (present(hide_unused)) hide_not_used = hide_unused - - sort_set_by = .false. - if (present(custom_first)) sort_set_by = custom_first - - ! Always print a sorted configuration - cfg = cfg_in - !if (.not. cfg%sorted) call CFG_sort(cfg) - - write(name_format, FMT="(A,I0,A)") "(A,A", CFG_name_len, ",A)" - - if (filename == "stdout") then - myUnit = output_unit - else - open(newunit=myUnit, FILE=filename, ACTION="WRITE") - end if - - category = "" - prev_category = "" - - allocate(cfg_order(cfg%num_vars)) - if (sort_set_by) then - n = 0 - do i = 1, cfg%num_vars - if (cfg%vars(i)%set_by /= CFG_set_by_default) then - n = n + 1 - cfg_order(n) = i - end if - end do - n_custom_set = n - - do i = 1, cfg%num_vars - if (cfg%vars(i)%set_by == CFG_set_by_default) then - n = n + 1 - cfg_order(n) = i - end if - end do - else - n_custom_set = -1 ! To prevent undefined warning - cfg_order(:) = [(i, i = 1, cfg%num_vars)] - end if - - do n = 1, cfg%num_vars - i = cfg_order(n) - - if (.not. cfg%vars(i)%used .and. hide_not_used) cycle - if (cfg%vars(i)%var_type == CFG_unknown_type) cycle - - if (sort_set_by .and. n == n_custom_set + 1) then - write(myUnit, ERR=998, FMT="(A)") '# Variables below have default values' - write(myUnit, ERR=998, FMT="(A)") '' - end if - - ! Write category when it changes - call split_category(cfg%vars(i), category, var_name) - - if (category /= prev_category .and. category /= '') then - write(myUnit, ERR=998, FMT="(A)") '[' // trim(category) // ']' - prev_category = category - end if - - ! Indent if inside category - if (category /= "") then - write(myUnit, ERR=998, FMT="(A,A,A)") " # ", & - trim(cfg%vars(i)%description), ":" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " " // trim(var_name) // " =" - else - write(myUnit, ERR=998, FMT="(A,A,A)") "# ", & - trim(cfg%vars(i)%description), ":" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - trim(var_name) // " =" - end if - - select case(cfg%vars(i)%var_type) - case (CFG_integer_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,I0)") & - " ", cfg%vars(i)%int_data(j) - end do - case (CFG_real_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,F12.6)") & - " ", cfg%vars(i)%real_data(j) - end do - case (CFG_string_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " '" // trim(cfg%vars(i)%char_data(j)) // "'" - end do - case (CFG_logic_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,L1)") & - " ", cfg%vars(i)%logic_data(j) - end do - end select - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ERR=998, FMT="(A)") "" - end do - - if (myUnit /= output_unit) close(myUnit, ERR=999, IOSTAT=io_state) - call CFG_check(cfg_in) - return - -998 continue - write(err_string, *) "CFG_write error: io_state = ", io_state, & - " while writing ", trim(var_name), " to ", filename - call handle_error(err_string) - -999 continue ! If there was an error, the routine will end here - write(err_string, *) "CFG_write error: io_state = ", io_state, & - " while writing to ", filename - call handle_error(err_string) - - end subroutine CFG_write - - !> This routine writes the current configuration to a markdown file - subroutine CFG_write_markdown(cfg_in, filename, hide_unused) - use iso_fortran_env - type(CFG_t), intent(in) :: cfg_in - character(len=*), intent(in) :: filename - logical, intent(in), optional :: hide_unused - logical :: hide_not_used - integer :: i, j, io_state, myUnit - type(CFG_t) :: cfg - character(len=CFG_name_len) :: name_format, var_name - character(len=CFG_name_len) :: category, prev_category - character(len=CFG_string_len) :: err_string - - hide_not_used = .false. - if (present(hide_unused)) hide_not_used = hide_unused - - ! Always print a sorted configuration - cfg = cfg_in - if (.not. cfg%sorted) call CFG_sort(cfg) - - write(name_format, FMT="(A,I0,A)") "(A,A", CFG_name_len, ",A)" - - if (filename == "stdout") then - myUnit = output_unit - else - myUnit = 333 - open(myUnit, FILE=filename, ACTION="WRITE") - end if - - category = "" - prev_category = "X" - write(myUnit, ERR=998, FMT="(A)") "# Configuration file (markdown format)" - write(myUnit, ERR=998, FMT="(A)") "" - - do i = 1, cfg%num_vars - - if (.not. cfg%vars(i)%used .and. hide_not_used) cycle - if (cfg%vars(i)%var_type == CFG_unknown_type) cycle - - ! Write category when it changes - call split_category(cfg%vars(i), category, var_name) - - if (category /= prev_category) then - if (category == "") category = "No category" - write(myUnit, ERR=998, FMT="(A)") '## ' // trim(category) - write(myUnit, ERR=998, FMT="(A)") "" - prev_category = category - end if - - write(myUnit, ERR=998, FMT="(A)") "* " // trim(cfg%vars(i)%description) - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - ' ' // trim(var_name) // " =" - - select case(cfg%vars(i)%var_type) - case (CFG_integer_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,I0)") & - " ", cfg%vars(i)%int_data(j) - end do - case (CFG_real_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,F12.6)") & - " ", cfg%vars(i)%real_data(j) - end do - case (CFG_string_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A)") & - " '" // trim(cfg%vars(i)%char_data(j)) // "'" - end do - case (CFG_logic_type) - do j = 1, cfg%vars(i)%var_size - write(myUnit, ADVANCE="NO", ERR=998, FMT="(A,L1)") & - " ", cfg%vars(i)%logic_data(j) - end do - end select - write(myUnit, ERR=998, FMT="(A)") "" - write(myUnit, ERR=998, FMT="(A)") "" - end do - - if (myUnit /= output_unit) close(myUnit, ERR=999, IOSTAT=io_state) - call CFG_check(cfg_in) - return - -998 continue - write(err_string, *) "CFG_write_markdown error: io_state = ", io_state, & - " while writing ", trim(var_name), " to ", filename - call handle_error(err_string) - -999 continue ! If there was an error, the routine will end here - write(err_string, *) "CFG_write_markdown error: io_state = ", io_state, & - " while writing to ", filename - call handle_error(err_string) - - end subroutine CFG_write_markdown - - subroutine split_category(variable, category, var_name) - type(CFG_var_t), intent(in) :: variable - character(CFG_name_len), intent(out) :: category - character(CFG_name_len), intent(out) :: var_name - integer :: ix - - ix = index(variable%var_name, CFG_category_separator) - - if (ix == 0) then - category = "" - var_name = variable%var_name - else - category = variable%var_name(1:ix-1) - var_name = variable%var_name(ix+1:) - end if - - end subroutine split_category - - !> Resize the storage size of variable, which can be of type integer, logical, - !> real or character - subroutine resize_storage(variable) - type(CFG_var_t), intent(inout) :: variable - - select case (variable%var_type) - case (CFG_integer_type) - deallocate( variable%int_data ) - allocate( variable%int_data(variable%var_size) ) - case (CFG_logic_type) - deallocate( variable%logic_data ) - allocate( variable%logic_data(variable%var_size) ) - case (CFG_real_type) - deallocate( variable%real_data ) - allocate( variable%real_data(variable%var_size) ) - case (CFG_string_type) - deallocate( variable%char_data ) - allocate( variable%char_data(variable%var_size) ) - end select - end subroutine resize_storage - - !> Helper routine to store variables. This is useful because a lot of the same - !> code is executed for the different types of variables. - subroutine prepare_store_var(cfg, var_name, var_type, var_size, & - description, ix, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, description - integer, intent(in) :: var_type, var_size - integer, intent(out) :: ix !< Index of variable - logical, intent(in), optional :: dynamic_size - - ! Check if variable already exists - call get_var_index(cfg, var_name, ix) - - if (ix == -1) then ! Create a new variable - call ensure_free_storage(cfg) - cfg%sorted = .false. - ix = cfg%num_vars + 1 - cfg%num_vars = cfg%num_vars + 1 - cfg%vars(ix)%used = .false. - cfg%vars(ix)%stored_data = unstored_data_string - else - ! Only allowed when the variable is not yet created - if (cfg%vars(ix)%var_type /= CFG_unknown_type) then - call handle_error("prepare_store_var: variable [" // & - & trim(var_name) // "] already exists") - end if - end if - - cfg%vars(ix)%var_name = var_name - cfg%vars(ix)%description = description - cfg%vars(ix)%var_type = var_type - cfg%vars(ix)%var_size = var_size - - if (present(dynamic_size)) then - cfg%vars(ix)%dynamic_size = dynamic_size - else - cfg%vars(ix)%dynamic_size = .false. - end if - - select case (var_type) - case (CFG_integer_type) - allocate( cfg%vars(ix)%int_data(var_size) ) - case (CFG_real_type) - allocate( cfg%vars(ix)%real_data(var_size) ) - case (CFG_string_type) - allocate( cfg%vars(ix)%char_data(var_size) ) - case (CFG_logic_type) - allocate( cfg%vars(ix)%logic_data(var_size) ) - end select - - end subroutine prepare_store_var - - !> Helper routine to get variables. This is useful because a lot of the same - !> code is executed for the different types of variables. - subroutine prepare_get_var(cfg, var_name, var_type, var_size, ix) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(in) :: var_type, var_size - integer, intent(out) :: ix - character(len=CFG_string_len) :: err_string - - call get_var_index(cfg, var_name, ix) - - if (ix == -1) then - call handle_error("CFG_get: variable ["//var_name//"] not found") - else if (cfg%vars(ix)%var_type /= var_type) then - write(err_string, fmt="(A)") "CFG_get: variable [" & - // var_name // "] has different type (" // & - trim(CFG_type_names(cfg%vars(ix)%var_type)) // & - ") than requested (" // trim(CFG_type_names(var_type)) // ")" - call handle_error(err_string) - else if (cfg%vars(ix)%var_size /= var_size) then - write(err_string, fmt="(A,I0,A,I0,A)") "CFG_get: variable [" & - // var_name // "] has different size (", cfg%vars(ix)%var_size, & - ") than requested (", var_size, ")" - call handle_error(err_string) - else ! All good, variable will be used - cfg%vars(ix)%used = .true. - end if - end subroutine prepare_get_var - - !> Add a configuration variable with a real value - subroutine add_real(cfg, var_name, real_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(in) :: real_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_real_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%real_data(1) = real_data - end if - end subroutine add_real - - !> Add a configuration variable with an array of type - ! real - subroutine add_real_array(cfg, var_name, real_data, comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(in) :: real_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_real_type, & - size(real_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%real_data = real_data - end if - end subroutine add_real_array - - !> Add a configuration variable with an integer value - subroutine add_int(cfg, var_name, int_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(in) :: int_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_integer_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%int_data(1) = int_data - end if - end subroutine add_int - - !> Add a configuration variable with an array of type integer - subroutine add_int_array(cfg, var_name, int_data, comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(in) :: int_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_integer_type, & - size(int_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%int_data = int_data - end if - end subroutine add_int_array - - !> Add a configuration variable with an character value - subroutine add_string(cfg, var_name, char_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment, char_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_string_type, 1, comment, ix) - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%char_data(1) = char_data - end if - end subroutine add_string - - !> Add a configuration variable with an array of type character - subroutine add_string_array(cfg, var_name, char_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment, char_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_string_type, & - size(char_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%char_data = char_data - end if - end subroutine add_string_array - - !> Add a configuration variable with an logical value - subroutine add_logic(cfg, var_name, logic_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(in) :: logic_data - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_logic_type, 1, comment, ix) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%logic_data(1) = logic_data - end if - end subroutine add_logic - - !> Add a configuration variable with an array of type logical - subroutine add_logic_array(cfg, var_name, logic_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(in) :: logic_data(:) - logical, intent(in), optional :: dynamic_size - integer :: ix - - call prepare_store_var(cfg, var_name, CFG_logic_type, & - size(logic_data), comment, ix, dynamic_size) - - if (cfg%vars(ix)%stored_data /= unstored_data_string) then - call read_variable(cfg%vars(ix)) - else - cfg%vars(ix)%logic_data = logic_data - end if - end subroutine add_logic_array - - !> Get a real array of a given name - subroutine get_real_array(cfg, var_name, real_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - real(dp), intent(inout) :: real_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_real_type, & - size(real_data), ix) - real_data = cfg%vars(ix)%real_data - end subroutine get_real_array - - !> Get a integer array of a given name - subroutine get_int_array(cfg, var_name, int_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(inout) :: int_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_integer_type, & - size(int_data), ix) - int_data = cfg%vars(ix)%int_data - end subroutine get_int_array - - !> Get a character array of a given name - subroutine get_string_array(cfg, var_name, char_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - character(len=*), intent(inout) :: char_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_string_type, & - size(char_data), ix) - char_data = cfg%vars(ix)%char_data - end subroutine get_string_array - - !> Get a logical array of a given name - subroutine get_logic_array(cfg, var_name, logic_data) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - logical, intent(inout) :: logic_data(:) - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_logic_type, & - size(logic_data), ix) - logic_data = cfg%vars(ix)%logic_data - end subroutine get_logic_array - - !> Get a real value of a given name - subroutine get_real(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - real(dp), intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_real_type, 1, ix) - res = cfg%vars(ix)%real_data(1) - end subroutine get_real - - !> Get a integer value of a given name - subroutine get_int(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(inout) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_integer_type, 1, ix) - res = cfg%vars(ix)%int_data(1) - end subroutine get_int - - !> Get a logical value of a given name - subroutine get_logic(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - logical, intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_logic_type, 1, ix) - res = cfg%vars(ix)%logic_data(1) - end subroutine get_logic - - !> Get a character value of a given name - subroutine get_string(cfg, var_name, res) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name - character(len=*), intent(out) :: res - integer :: ix - - call prepare_get_var(cfg, var_name, CFG_string_type, 1, ix) - res = cfg%vars(ix)%char_data(1) - end subroutine get_string - - !> Get or add a real array of a given name - subroutine add_get_real_array(cfg, var_name, real_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(inout) :: real_data(:) - logical, intent(in), optional :: dynamic_size - - call add_real_array(cfg, var_name, real_data, comment, dynamic_size) - call get_real_array(cfg, var_name, real_data) - end subroutine add_get_real_array - - !> Get or add a integer array of a given name - subroutine add_get_int_array(cfg, var_name, int_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(inout) :: int_data(:) - logical, intent(in), optional :: dynamic_size - - call add_int_array(cfg, var_name, int_data, comment, dynamic_size) - call get_int_array(cfg, var_name, int_data) - end subroutine add_get_int_array - - !> Get or add a character array of a given name - subroutine add_get_string_array(cfg, var_name, char_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - character(len=*), intent(inout) :: char_data(:) - logical, intent(in), optional :: dynamic_size - - call add_string_array(cfg, var_name, char_data, comment, dynamic_size) - call get_string_array(cfg, var_name, char_data) - end subroutine add_get_string_array - - !> Get or add a logical array of a given name - subroutine add_get_logic_array(cfg, var_name, logic_data, & - comment, dynamic_size) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(inout) :: logic_data(:) - logical, intent(in), optional :: dynamic_size - - call add_logic_array(cfg, var_name, logic_data, comment, dynamic_size) - call get_logic_array(cfg, var_name, logic_data) - end subroutine add_get_logic_array - - !> Get or add a real value of a given name - subroutine add_get_real(cfg, var_name, real_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - real(dp), intent(inout) :: real_data - - call add_real(cfg, var_name, real_data, comment) - call get_real(cfg, var_name, real_data) - end subroutine add_get_real - - !> Get or add a integer value of a given name - subroutine add_get_int(cfg, var_name, int_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - integer, intent(inout) :: int_data - - call add_int(cfg, var_name, int_data, comment) - call get_int(cfg, var_name, int_data) - end subroutine add_get_int - - !> Get or add a logical value of a given name - subroutine add_get_logic(cfg, var_name, logical_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - logical, intent(inout) :: logical_data - - call add_logic(cfg, var_name, logical_data, comment) - call get_logic(cfg, var_name, logical_data) - end subroutine add_get_logic - - !> Get a character value of a given name - subroutine add_get_string(cfg, var_name, string_data, comment) - type(CFG_t), intent(inout) :: cfg - character(len=*), intent(in) :: var_name, comment - character(len=*), intent(inout) :: string_data - - call add_string(cfg, var_name, string_data, comment) - call get_string(cfg, var_name, string_data) - end subroutine add_get_string - - !> Get the size of a variable - subroutine CFG_get_size(cfg, var_name, res) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: res - integer :: ix - - call get_var_index(cfg, var_name, ix) - if (ix /= -1) then - res = cfg%vars(ix)%var_size - else - res = -1 - call handle_error("CFG_get_size: variable ["//var_name//"] not found") - end if - end subroutine CFG_get_size - - !> Get the type of a given variable of a configuration type - subroutine CFG_get_type(cfg, var_name, res) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: res - integer :: ix - - call get_var_index(cfg, var_name, ix) - - if (ix /= -1) then - res = cfg%vars(ix)%var_type - else - res = -1 - call handle_error("CFG_get_type: variable ["//var_name//"] not found") - end if - end subroutine CFG_get_type - - !> Routine to ensure that enough storage is allocated for the configuration - !> type. If not the new size will be twice as much as the current size. If no - !> storage is allocated yet a minumum amount of starage is allocated. - subroutine ensure_free_storage(cfg) - type(CFG_t), intent(inout) :: cfg - type(CFG_var_t), allocatable :: cfg_copy(:) - integer, parameter :: min_dyn_size = 100 - integer :: cur_size, new_size - - if (allocated(cfg%vars)) then - cur_size = size(cfg%vars) - - if (cur_size < cfg%num_vars + 1) then - new_size = 2 * cur_size - allocate(cfg_copy(cur_size)) - cfg_copy = cfg%vars - deallocate(cfg%vars) - allocate(cfg%vars(new_size)) - cfg%vars(1:cur_size) = cfg_copy - end if - else - allocate(cfg%vars(min_dyn_size)) - end if - - end subroutine ensure_free_storage - - !> Routine to find the indices of entries in a string - subroutine get_fields_string(line, delims, n_max, n_found, ixs_start, ixs_end) - !> The line from which we want to read - character(len=*), intent(in) :: line - !> A string with delimiters. For example delims = " ,'"""//tab_char - character(len=*), intent(in) :: delims - !> Maximum number of entries to read in - integer, intent(in) :: n_max - !> Number of entries found - integer, intent(inout) :: n_found - !> On return, ix_start(i) holds the starting point of entry i - integer, intent(inout) :: ixs_start(n_max) - !> On return, ix_end(i) holds the end point of entry i - integer, intent(inout) :: ixs_end(n_max) - - integer :: ix, ix_prev - - ix_prev = 0 - n_found = 0 - - do while (n_found < n_max) - - ! Find the starting point of the next entry (a non-delimiter value) - ix = verify(line(ix_prev+1:), delims) - if (ix == 0) exit - - n_found = n_found + 1 - ixs_start(n_found) = ix_prev + ix ! This is the absolute position in 'line' - - ! Get the end point of the current entry (next delimiter index minus one) - ix = scan(line(ixs_start(n_found)+1:), delims) - 1 - - if (ix == -1) then ! If there is no last delimiter, - ixs_end(n_found) = len(line) ! the end of the line is the endpoint - else - ixs_end(n_found) = ixs_start(n_found) + ix - end if - - ix_prev = ixs_end(n_found) ! We continue to search from here - end do - - end subroutine get_fields_string - - !> Performa a binary search for the variable 'var_name' - subroutine binary_search_variable(cfg, var_name, ix) - type(CFG_t), intent(in) :: cfg - character(len=*), intent(in) :: var_name - integer, intent(out) :: ix - integer :: i_min, i_max, i_mid - - i_min = 1 - i_max = cfg%num_vars - ix = - 1 - - do while (i_min < i_max) - i_mid = i_min + (i_max - i_min) / 2 - if ( llt(cfg%vars(i_mid)%var_name, var_name) ) then - i_min = i_mid + 1 - else - i_max = i_mid - end if - end do - - ! If not found, binary_search_variable is not set here, and stays -1 - if (i_max == i_min .and. cfg%vars(i_min)%var_name == var_name) then - ix = i_min - else - ix = -1 - end if - end subroutine binary_search_variable - - !> Sort the variables for faster lookup - subroutine CFG_sort(cfg) - type(CFG_t), intent(inout) :: cfg - - call qsort_config(cfg%vars(1:cfg%num_vars)) - cfg%sorted = .true. - end subroutine CFG_sort - - !> Simple implementation of quicksort algorithm to sort the variable list alphabetically. - recursive subroutine qsort_config(list) - type(CFG_var_t), intent(inout) :: list(:) - integer :: split_pos - - if (size(list) > 1) then - call parition_var_list(list, split_pos) - call qsort_config( list(:split_pos-1) ) - call qsort_config( list(split_pos:) ) - end if - end subroutine qsort_config - - !> Helper routine for quicksort, to perform partitioning - subroutine parition_var_list(list, marker) - type(CFG_var_t), intent(inout) :: list(:) - integer, intent(out) :: marker - integer :: left, right, pivot_ix - type(CFG_var_t) :: temp - character(len=CFG_name_len) :: pivot_value - - left = 0 - right = size(list) + 1 - - ! Take the middle element as pivot - pivot_ix = size(list) / 2 - pivot_value = list(pivot_ix)%var_name - - do while (left < right) - - right = right - 1 - do while (lgt(list(right)%var_name, pivot_value)) - right = right - 1 - end do - - left = left + 1 - do while (lgt(pivot_value, list(left)%var_name)) - left = left + 1 - end do - - if (left < right) then - temp = list(left) - list(left) = list(right) - list(right) = temp - end if - end do - - if (left == right) then - marker = left + 1 - else - marker = left - end if - end subroutine parition_var_list - - !> Clear all data from a CFG_t object, so that it can be reused. Note that - !> this also happens automatically when such an object goes out of scope. - subroutine CFG_clear(cfg) - implicit none - type(CFG_t) :: cfg - - cfg%sorted = .false. - cfg%num_vars = 0 - if(allocated(cfg%vars)) then - deallocate(cfg%vars) - endif - end subroutine CFG_clear - -end module m_config