qmcchem/scripts/create_properties_ezfio.py

#!/usr/bin/env python
#
# Creates the properties.config file in the EZFIO directory. This is
# done by reading all the properties written in the src/PROPERTIES
# directory.
# 

import os, sys
root = os.environ['QMCCHEM_PATH']

os.chdir(root+'/src/')
sys.path.insert(0,'./')

from properties import properties

# Write file if file has changed
# ==============================

def write_if_modified(filename,tmp_filename):
  try:
    file = open(filename,'r')
  except IOError:
    f1 = ""
  else:
    f1 = file.read()
    file.close()
  
  file = open(tmp_filename,'r')
  f2 = file.read()
  file.close()
  
  if f1 != f2:
    os.rename(tmp_filename,filename)
  else:
    os.remove(tmp_filename)


# Create the EZFIO file for properties
# ====================================

filename     = root+'/ezfio_config/properties.config'
tmp_filename = filename + '.new'


# Write temporary file
# --------------------

file = open(tmp_filename,'w')
print >>file, 'properties'
for p in properties:
  print >>file, '  %30s   logical'%(p[1].ljust(30))
file.close()

write_if_modified(filename,tmp_filename)

# Create the ${QMCCHEM_PATH}/ocaml/Property.ml file
# =================================================

filename     = root+'/ocaml/Property.ml'
tmp_filename = filename + '.new'

properties_qmcvar = properties + map(lambda x: (x[0], x[1]+"_qmcvar", x[2]), properties)

file = open(tmp_filename,'w')

# type
# ----

print >>file, """
(* File generated by ${QMCCHEM_PATH}/src/create_properties.py. Do not
   modify here
 *)

type t =
| Cpu
| Wall
| Accep"""
for p in properties_qmcvar:
  print >>file, "| %s"%(p[1].capitalize())

# calc function
# -------------

print >>file, """;;

let calc = function
| Cpu 
| Wall
| Accep -> true"""
for p in properties:
  if p[1] == "e_loc":
    tf = "true"
  else:
    tf = "false"
  print >>file, """| %(P)s
| %(P)s_qmcvar -> 
    begin
      if (Ezfio.has_properties_%(p)s ()) then
        Ezfio.get_properties_%(p)s ()
      else
        %(true_false)s
    end
"""%{'P':p[1].capitalize(), 'p':p[1], 'true_false': tf}

# set_calc
# --------

print >>file, """;;

let u _ = ();;

let set_calc = function
| Cpu 
| Wall
| Accep -> u"""
for p in properties:
  print >>file, """| %(P)s 
| %(P)s_qmcvar -> 
      Ezfio.set_properties_%(p)s 
"""%{'P':p[1].capitalize(), 'p':p[1]}

# of_string
# ---------

print >>file, """;;

let of_string s = 
  match (String.lowercase s) with 
  | "cpu" -> Cpu
  | "wall" -> Wall
  | "accep" -> Accep"""
for p in properties_qmcvar:
  print >>file, """  | "%(p)s" -> %(P)s"""%{'P':p[1].capitalize(), 'p':p[1]}
print >>file, """  | p -> failwith ("unknown property "^p) ;;
"""

# to_string
# ---------

print >>file, """
let to_string = function
| Cpu -> "Cpu"
| Wall -> "Wall"
| Accep -> "Accep" """
for p in properties_qmcvar:
  print >>file, """| %(P)s -> "%(P)s" """%{'P':p[1].capitalize(), 'p':p[1]}
print >>file, """;;
"""

# is_scalar
# ---------

print >>file, """
let is_scalar = function
| Cpu -> true
| Wall -> true
| Accep -> true """
for p in properties:
  if p[2] == "":
    print >>file, """| %(P)s | %(P)s_qmcvar -> true """%{'P':p[1].capitalize()}
  else:
    print >>file, """| %(P)s | %(P)s_qmcvar -> false """%{'P':p[1].capitalize()}
print >>file, """;;
"""

# all properties
# --------------

print >>file, """
let all = [ Cpu ; Wall ; Accep ; """
for p in properties:
  print >>file, " %s ;"%(p[1].capitalize()), 
print >>file, "];;"
file.close()

write_if_modified(filename,tmp_filename)