Move repeated converter functions in converter_tools.py

python/TODOFIX

@@ -35,6 +35,8 @@ par_proj_data -> parproj_data
 symm_par_data -> symmpar_data
 
 **********
+* separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived
+
 
 * moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms, 
 number_of_atoms to end, not to be documented.

python/converters/converter_tools.py

@@ -0,0 +1,78 @@
+
+################################################################################
+#
+# TRIQS: a Toolbox for Research in Interacting Quantum Systems
+#
+# Copyright (C) 2011 by M. Aichhorn
+#
+# TRIQS is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, either version 3 of the License, or (at your option) any later
+# version.
+#
+# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
+# details.
+#
+# You should have received a copy of the GNU General Public License along with
+# TRIQS. If not, see <http://www.gnu.org/licenses/>.
+#
+################################################################################
+        
+class ConverterTools:
+
+    def read_fortran_file(self,filename,to_replace):
+        """ Returns a generator that yields all numbers in the Fortran file as float, one by one"""
+        import os.path
+        import string
+        if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename
+        for line in open(filename,'r') :
+            for old,new in to_replace.iteritems(): line = line.replace(old,new)
+            for x in line.split(): yield string.atof(x)
+
+
+    def __repack(self):
+        """Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
+           Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
+           the hdf5 linking is broken!!!"""
+
+        import subprocess
+
+        if not (mpi.is_master_node()): return
+        mpi.report("Repacking the file %s"%self.hdf_file)
+
+        retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"])
+        if (retcode!=0):
+            mpi.report("h5repack failed!")
+        else:
+            subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
+            
+
+    def inequiv_shells(self,lst):
+        """
+        The number of inequivalent shells is calculated from lst, and a mapping is given as
+        map(i_corr_shells) = i_inequiv_corr_shells
+        invmap(i_inequiv_corr_shells) = i_corr_shells
+        in order to put the self energies to all equivalent shells, and for extracting Gloc
+        """
+
+        tmp = []
+        self.shellmap = [0 for i in range(len(lst))]
+        self.invshellmap = [0]
+        self.n_inequiv_corr_shells = 1
+        tmp.append( lst[0][1:3] )
+        
+        if (len(lst)>1):
+            for i in range(len(lst)-1):
+               
+                fnd = False
+                for j in range(self.n_inequiv_corr_shells):
+                    if (tmp[j]==lst[i+1][1:3]):
+                        fnd = True
+                        self.shellmap[i+1] = j
+                if (fnd==False):
+                    self.shellmap[i+1] = self.n_inequiv_corr_shells
+                    self.n_inequiv_corr_shells += 1
+                    tmp.append( lst[i+1][1:3] )
+                    self.invshellmap.append(i+1)

python/converters/hk_converter.py

@@ -24,21 +24,10 @@ from types import *
 import numpy
 from pytriqs.archive import *
 import pytriqs.utility.mpi as mpi
-import string
 from math import sqrt
+from converter_tools import *
 
-
+class HkConverter(ConverterTools):
-def read_fortran_file (filename):
-    """ Returns a generator that yields all numbers in the Fortran file as float, one by one"""
-    import os.path
-    if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename
-    for line in open(filename,'r') :
-	for x in line.replace('D','E').replace('(',' ').replace(')',' ').replace(',',' ').split() : 
-	    yield string.atof(x)
-
-
-
-class HkConverter:
     """
     Conversion from general H(k) file to an hdf5 file that can be used as input for the SumK_LDA class.
     """
@@ -46,7 +35,6 @@ class HkConverter:
     def __init__(self, hk_file, hdf_file, lda_subgrp = 'lda_input', symmcorr_subgrp = 'lda_symmcorr_input', repacking = False):
         """
         Init of the class.
-        on. 
         """
 
         assert type(hk_file)==StringType,"hk_file must be a filename"
@@ -54,11 +42,12 @@ class HkConverter:
         self.lda_file = hk_file
         self.lda_subgrp = lda_subgrp
         self.symmcorr_subgrp = symmcorr_subgrp
+        self.fortran_to_replace = {'D':'E', '(':' ', ')':' ', ',':' '}
 
         # Checks if h5 file is there and repacks it if wanted:
         import os.path
         if (os.path.exists(self.hdf_file) and repacking):
-            self.__repack()
+            ConverterTools.__repack(self)
 
 
     def convert_dmft_input(self, first_real_part_matrix = True, only_upper_triangle = False, weights_in_file = False):
@@ -71,7 +60,7 @@ class HkConverter:
         mpi.report("Reading input from %s..."%self.lda_file)
 
         # R is a generator : each R.Next() will return the next number in the file
-        R = read_fortran_file(self.lda_file)
+        R = ConverterTools.read_fortran_file(self,self.lda_file,self.fortran_to_replace)
         try:
             energy_unit = 1.0                              # the energy conversion factor is 1.0, we assume eV in files
             n_k = int(R.next())                            # read the number of k points
@@ -93,7 +82,7 @@ class HkConverter:
             # now read the information about the shells:
             corr_shells = [ [ int(R.next()) for i in range(6) ] for icrsh in range(n_corr_shells) ]    # reads iatom, sort, l, dim, SO flag, irep
 
-            self.inequiv_shells(corr_shells)              # determine the number of inequivalent correlated shells, has to be known for further reading...
+            ConverterTools.inequiv_shells(self,corr_shells) # determine the number of inequivalent correlated shells, needed for further reading
 
             use_rotations = 0
             rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)]
@@ -210,53 +199,3 @@ class HkConverter:
                           'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
         for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
         del ar             
-       
-
-        
-
-    def __repack(self):
-        """Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
-           Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
-           the hdf5 linking is broken!!!"""
-
-        import subprocess
-
-        if not (mpi.is_master_node()): return
-
-        mpi.report("Repacking the file %s"%self.hdf_file)
-
-        retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"])
-        if (retcode!=0):
-            mpi.report("h5repack failed!")
-        else:
-            subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
-            
-
-
-    def inequiv_shells(self,lst):
-        """
-        The number of inequivalent shells is calculated from lst, and a mapping is given as
-        map(i_corr_shells) = i_inequiv_corr_shells
-        invmap(i_inequiv_corr_shells) = i_corr_shells
-        in order to put the Self energies to all equivalent shells, and for extracting Gloc
-        """
-
-        tmp = []
-        self.shellmap = [0 for i in range(len(lst))]
-        self.invshellmap = [0]
-        self.n_inequiv_corr_shells = 1
-        tmp.append( lst[0][1:3] )
-        
-        if (len(lst)>1):
-            for i in range(len(lst)-1):
-               
-                fnd = False
-                for j in range(self.n_inequiv_corr_shells):
-                    if (tmp[j]==lst[i+1][1:3]):
-                        fnd = True
-                        self.shellmap[i+1] = j
-                if (fnd==False):
-                    self.shellmap[i+1] = self.n_inequiv_corr_shells
-                    self.n_inequiv_corr_shells += 1
-                    tmp.append( lst[i+1][1:3] )
-                    self.invshellmap.append(i+1)

python/converters/wien2k_converter.py

@@ -24,20 +24,9 @@ from types import *
 import numpy
 from pytriqs.archive import *
 import pytriqs.utility.mpi as mpi
-import string
+from converter_tools import *
 
-
+class Wien2kConverter(ConverterTools):
-def read_fortran_file (filename):
-    """ Returns a generator that yields all numbers in the Fortran file as float, one by one"""
-    import os.path
-    if not(os.path.exists(filename)) : raise IOError, "File %s does not exist."%filename
-    for line in open(filename,'r') :
-	for x in line.replace('D','E').split() : 
-	    yield string.atof(x)
-
-
-
-class Wien2kConverter:
     """
     Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkLDA class.
     """
@@ -61,11 +50,12 @@ class Wien2kConverter:
         self.parproj_subgrp = parproj_subgrp
         self.symmpar_subgrp = symmpar_subgrp
         self.bands_subgrp = bands_subgrp
+        self.fortran_to_replace = {'D':'E'}
 
         # Checks if h5 file is there and repacks it if wanted:
         import os.path
         if (os.path.exists(self.hdf_file) and repacking):
-            self.__repack()
+            ConverterTools.__repack(self)
         
         
 
@@ -79,7 +69,7 @@ class Wien2kConverter:
         mpi.report("Reading input from %s..."%self.lda_file)
 
         # R is a generator : each R.Next() will return the next number in the file
-        R = read_fortran_file(self.lda_file)
+        R = ConverterTools.read_fortran_file(self,self.lda_file,self.fortran_to_replace)
         try:
             energy_unit = R.next()                         # read the energy convertion factor
             n_k = int(R.next())                            # read the number of k points
@@ -100,7 +90,7 @@ class Wien2kConverter:
             # now read the information about the shells:
             corr_shells = [ [ int(R.next()) for i in range(6) ] for icrsh in range(n_corr_shells) ]    # reads iatom, sort, l, dim, SO flag, irep
 
-            self.inequiv_shells(corr_shells)              # determine the number of inequivalent correlated shells, needed for further reading
+            ConverterTools.inequiv_shells(self,corr_shells) # determine the number of inequivalent correlated shells, needed for further reading
 
             use_rotations = 1
             rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)]
@@ -222,7 +212,7 @@ class Wien2kConverter:
         dens_mat_below = [ [numpy.zeros([self.shells[ish][3],self.shells[ish][3]],numpy.complex_) for ish in range(self.n_shells)] 
                            for isp in range(self.n_spin_blocs) ]
 
-        R = read_fortran_file(self.parproj_file)
+        R = ConverterTools.read_fortran_file(self,self.parproj_file,self.fortran_to_replace)
 
         n_parproj = [int(R.next()) for i in range(self.n_shells)]
         n_parproj = numpy.array(n_parproj)
@@ -295,7 +285,7 @@ class Wien2kConverter:
         if not (mpi.is_master_node()): return
         mpi.report("Reading bands input from %s..."%self.band_file)
 
-        R = read_fortran_file(self.band_file)
+        R = ConverterTools.read_fortran_file(self,self.band_file,self.fortran_to_replace)
         try:
             n_k = int(R.next())
 
@@ -380,7 +370,8 @@ class Wien2kConverter:
         mpi.report("Reading symmetry input from %s..."%symm_file)
 
         n_orbits = len(orbits)
-        R=read_fortran_file(symm_file)
+
+        R = ConverterTools.read_fortran_file(self,symm_file,self.fortran_to_replace)
 
         try:
             n_s = int(R.next())           # Number of symmetry operations
@@ -431,51 +422,3 @@ class Wien2kConverter:
         things_to_save = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
         for it in things_to_save: ar[symm_subgrp][it] = locals()[it]
         del ar
-        
-        
-
-    def __repack(self):
-        """Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
-           Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
-           the hdf5 linking is broken!!!"""
-
-        import subprocess
-
-        if not (mpi.is_master_node()): return
-        mpi.report("Repacking the file %s"%self.hdf_file)
-
-        return_code = subprocess.call(["h5repack", "-i %s"%self.hdf_file, "-o temphgfrt.h5"])
-        if (return_code != 0):
-            mpi.report("h5repack failed!")
-        else:
-            subprocess.call(["mv", "-f", "temphgfrt.h5", "%s"%self.hdf_file])
-            
-
-
-    def inequiv_shells(self,lst):
-        """
-        The number of inequivalent shells is calculated from lst, and a mapping is given as
-        map(i_corr_shells) = i_inequiv_corr_shells
-        invmap(i_inequiv_corr_shells) = i_corr_shells
-        in order to put the Self energies to all equivalent shells, and for extracting Gloc
-        """
-
-        tmp = []
-        self.shellmap = [0 for i in range(len(lst))]
-        self.invshellmap = [0]
-        self.n_inequiv_corr_shells = 1
-        tmp.append( lst[0][1:3] )
-        
-        if (len(lst)>1):
-            for i in range(len(lst)-1):
-               
-                fnd = False
-                for j in range(self.n_inequiv_corr_shells):
-                    if (tmp[j]==lst[i+1][1:3]):
-                        fnd = True
-                        self.shellmap[i+1] = j
-                if (fnd==False):
-                    self.shellmap[i+1] = self.n_inequiv_corr_shells
-                    self.n_inequiv_corr_shells += 1
-                    tmp.append( lst[i+1][1:3] )
-                    self.invshellmap.append(i+1)