quantum_package/scripts/ezfio_with_default.py

#!/usr/bin/env python

__author__ = "Anthony Scemama"
__date__ = "Tue Jul 29 12:20:00 CEST 2014"

"""
Creates the provider of a variable that has to be
fetched from the EZFIO file.
"""

import sys
import os


class EZFIO_Provider(object):

  data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
  implicit none
  BEGIN_DOC  
!  %(doc)s
  END_DOC

  logical                        :: has
  PROVIDE ezfio_filename
  call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
  if (has) then
    call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
  else
    %(default)s
  endif
  %(write)s

END_PROVIDER
"""

  write_correspondance = {
    "integer" : "write_int",
    "logical" : "write_bool",
    "double precision" : "write_double" }

  def __init__(self):
    self.values = "type doc default name ezfio_dir ezfio_name write output".split()
    for v in self.values:
      exec "self.%s = None"%(v) in locals()

  def __repr__(self):
    self.get_default()
    self.set_write()
    for v in self.values:
      exec "test = self.%s is None"%(v) in locals()
      if test:
        print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py"%(v)
        for v in self.values:
          exec "x = str(self.%s)"%(v) in locals()
          print >>sys.stderr, "%s : %s"%(v, x)
        sys.exit(1)
    return self.data%self.__dict__

  def set_write(self):
    self.write = ""
    if self.type in self.write_correspondance:
      write = self.write_correspondance[self.type]
      output = self.output
      name = self.name
      self.write = """
  call write_time(%(output)s)
  call %(write)s(%(output)s, %(name)s, &
      '%(name)s')
      """%locals()

  def set_type(self,t):
    self.type = t.lower()

  def set_doc(self,t):
    self.doc = t.replace('\n', '\n! ')

  def set_name(self,t):
    self.name = t

  def set_ezfio_dir(self,t):
    self.ezfio_dir = t.lower()

  def set_ezfio_name(self,t):
    self.ezfio_name = t.lower()

  def set_output(self,t):
    self.output = t

  def set_default(self,t):
    self.default = t

  def get_default(self):
    filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults'] )
    file = open(filename,'r')
    lines = file.readlines()
    file.close()
    # Search directory
    for k,line in enumerate(lines):
      if line[0] != ' ':
        if line.strip().lower() == self.ezfio_dir:
          break
    if k+1 == len(lines):
       return
    # Search name
    while k < len(lines):
      k+=1
      buffer = lines[k].split()
      if len(buffer) == 0:
        return
      if buffer[0].lower() == self.ezfio_name:
        break
    v = buffer[1]
    name = self.name
    try:
      v_eval = eval(v)
      if type(v_eval) == bool:
        v = '.%s.'%(v)
      elif type(v_eval) == float:
        v = v.replace('e','d')
        v = v.replace('E','D')
      v = "%(name)s = %(v)s"%locals()
    except:
      v = "call ezfio_get_%(v)s(%(name)s)"%locals()
    self.default = v


def test_module():
  T = EZFIO_Provider()
  T.set_type      ( "double precision" )
  T.set_name      ( "thresh_SCF" )
  T.set_doc       ( "Threshold on the convergence of the Hartree Fock energy" )
  T.set_ezfio_dir ( "Hartree_Fock" )
  T.set_ezfio_name( "thresh_SCF" )
  T.set_output    ( "output_Hartree_Fock" )
  print T
  

if __name__ == '__main__':
  test_module()