mirror of
https://gitlab.com/scemama/eplf
synced 2024-10-31 19:23:55 +01:00
Improved input
This commit is contained in:
parent
919c59a86f
commit
b92517db0b
153
scripts/eplf_edit.py
Executable file
153
scripts/eplf_edit.py
Executable file
@ -0,0 +1,153 @@
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#!/usr/bin/python
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from math import *
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import input_wrapper
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InputFile = input_wrapper.InputFile
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rw_data = list(input_wrapper.rw_data)
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rw_data.sort()
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ro_data = list(input_wrapper.rw_data)
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ro_data.sort()
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import sys, os
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import tempfile
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editor = os.getenv("EDITOR",default="vi")
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## Data editing
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###############
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class Editor(object):
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def __init__(self,inp,name):
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self.dir = inp.name
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self.name = name
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self.inp = inp
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def action(self):
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raise TypeError
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def edit(self):
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print "Editing "+self.name
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self.action()
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class GeometryEditor(Editor):
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def action(self):
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self.charge = self.inp.nucl_charge
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self.coord = self.inp.nucl_coord
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edit_temp_file(self.inp,self.write_geom_file,self.read_geom_file)
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def write_geom_file(self,file,inp):
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print >>file, "###########################"
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print >>file, "# Geometry : %s"%(inp.name)
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print >>file, "###########################"
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print >>file, ""
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has_fitcusp = False
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has_label = False
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fields = "Charge X Y Z"
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format = "%10.1f "+"%10.6f "*3
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fields = fields.split()
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print >>file, " ".join(["#"]+map(lambda x: x.center(10),fields))
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print >>file, "# "+"-"*11*len(fields)+"\n"
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charge = self.charge
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coord = self.coord
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for i in xrange(len(charge)):
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buffer = [ charge[i], coord[0][i], coord[1][i], coord[2][i] ]
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print >>file, " "+format%tuple(buffer)
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def read_geom_file(self,file,inp):
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lines = file.readlines()
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lines = filter(lambda x: len(x.strip())>0,lines)
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lines = filter(lambda x: not x.startswith("#"),lines)
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lines = map(lambda x: x.split(),lines)
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coord = [ [], [], [] ]
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charge = []
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for line in lines:
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charge.append(float(line[-4]))
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coord[0].append(float(line[-3]))
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coord[1].append(float(line[-2]))
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coord[2].append(float(line[-1]))
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inp.coord = coord
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def edit(x,inp):
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d = { "geometry": GeometryEditor,
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}
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d[x](inp,x.replace("_"," ")).edit()
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## Write temporary input file
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#############################
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def write_main_file(file,inp):
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print >>file, "####################"
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print >>file, "# %s"%(inp.name)
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print >>file, "####################"
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print >>file, ""
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print >>file, "# Edit"
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print >>file, "# --------------------\n"
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print >>file, '# edit(geometry)'
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print >>file, '# edit(grid_parameters)'
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print >>file, ""
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print >>file, "# Computation"
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print >>file, "# --------------------\n"
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compute = filter(lambda x: x.startswith("compute"),rw_data)
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compute = filter(lambda x: not x.endswith("_grad"),compute)
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compute = filter(lambda x: not x.endswith("_lapl"),compute)
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for p in compute:
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x = ' '
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exec "if inp.%s: x = 'X'"%(p)
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print >>file, "(%s) %s"%(x,p[8:])
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print >>file, ""
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## Execute temporary input file
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###############################
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def read_main_file(file,inp):
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lines = file.readlines()
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for line in lines:
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line = line.lstrip()
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if line == "":
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pass
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elif line[0] == "(":
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line = line.replace("( ) ","=False inp.compute_")
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line = line.replace("(X) ","=True inp.compute_")
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line = line.replace("(x) ","=True inp.compute_")
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buffer = line.split()
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line = ' '.join([buffer[1].lower(),buffer[0]])
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elif line.startswith("edit"):
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line = line.replace("(","('").replace(")","',inp)").lower()
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exec line
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def edit_temp_file(input_file,write_file,read_file,saved_file=None):
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if saved_file is None:
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file,filename = tempfile.mkstemp()
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file = open(filename,"w")
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write_file(file,input_file)
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file.close()
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os.system("%s %s"%(editor,filename))
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else:
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file = open(saved_file,'r')
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buffer = file.read()
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file.close()
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file,filename = tempfile.mkstemp()
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file = open(filename,"w")
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file.write(buffer)
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file.close()
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file = open(filename,"r")
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read_file(file,input_file)
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file.close()
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os.remove(filename)
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def main():
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if len(sys.argv) not in [2,3]:
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print "Syntax : %s <EZFIO_File> [input_file]"%(sys.argv[0])
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sys.exit(1)
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inp = InputFile(sys.argv[1])
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if len(sys.argv) == 3:
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saved_file = sys.argv[2]
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else:
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saved_file = None
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edit_temp_file(inp,write_main_file,read_main_file,saved_file)
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main()
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@ -10,22 +10,22 @@ ro_data = """det_num nucl_num mo_num ao_num
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""".split()
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""".split()
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rw_data = """
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rw_data = """
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point_num step_size origin opposite
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point_num step_size origin opposite
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compute_ELF compute_EPLF compute_RHO
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compute_elf compute_eplf compute_density
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compute_ELF_grad compute_EPLF_grad compute_RHO_grad
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compute_elf_grad compute_eplf_grad compute_density_grad
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compute_ELF_lapl compute_EPLF_lapl compute_RHO_lapl
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compute_elf_lapl compute_eplf_lapl compute_density_lapl
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""".split()
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""".split()
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rw_data_full = rw_data + geom_data
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rw_data_full = rw_data + geom_data
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######################################################################
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######################################################################
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DEFAULT_COMPUTE_EPLF = True
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DEFAULT_COMPUTE_EPLF = True
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DEFAULT_COMPUTE_ELF = False
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DEFAULT_COMPUTE_ELF = False
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DEFAULT_COMPUTE_RHO = False
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DEFAULT_COMPUTE_DENSITY = False
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DEFAULT_COMPUTE_EPLF_GRAD = False
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DEFAULT_COMPUTE_EPLF_GRAD = False
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DEFAULT_COMPUTE_ELF_GRAD = False
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DEFAULT_COMPUTE_ELF_GRAD = False
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DEFAULT_COMPUTE_RHO_GRAD = False
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DEFAULT_COMPUTE_DENSITY_GRAD = False
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DEFAULT_COMPUTE_EPLF_LAPL = False
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DEFAULT_COMPUTE_EPLF_LAPL = False
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DEFAULT_COMPUTE_ELF_LAPL = False
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DEFAULT_COMPUTE_ELF_LAPL = False
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DEFAULT_COMPUTE_RHO_LAPL = False
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DEFAULT_COMPUTE_DENSITY_LAPL = False
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DEFAULT_POINT_NUM = [80,80,80]
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DEFAULT_POINT_NUM = [80,80,80]
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######################################################################
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######################################################################
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@ -201,106 +201,106 @@ class InputFile(object):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_grid_opposite(value)
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ezfio.set_grid_opposite(value)
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def get_compute_ELF(self):
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def get_compute_elf(self):
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if ezfio.has_compute_elf():
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if ezfio.has_compute_elf():
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return ezfio.get_compute_elf()
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return ezfio.get_compute_elf()
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else:
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else:
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return DEFAULT_COMPUTE_ELF
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return DEFAULT_COMPUTE_ELF
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def set_compute_ELF(self,value):
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def set_compute_elf(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_elf(value)
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ezfio.set_compute_elf(value)
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def get_compute_EPLF(self):
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def get_compute_eplf(self):
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if ezfio.has_compute_eplf():
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if ezfio.has_compute_eplf():
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return ezfio.get_compute_eplf()
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return ezfio.get_compute_eplf()
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else:
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else:
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return DEFAULT_COMPUTE_EPLF
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return DEFAULT_COMPUTE_EPLF
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def set_compute_EPLF(self,value):
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def set_compute_eplf(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_eplf(value)
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ezfio.set_compute_eplf(value)
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def get_compute_RHO(self):
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def get_compute_density(self):
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if ezfio.has_compute_rho():
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if ezfio.has_compute_density():
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return ezfio.get_compute_rho()
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return ezfio.get_compute_density()
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else:
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else:
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return DEFAULT_COMPUTE_RHO
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return DEFAULT_COMPUTE_DENSITY
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def set_compute_RHO(self,value):
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def set_compute_density(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_rho(value)
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ezfio.set_compute_density(value)
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def get_compute_ELF_grad(self):
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def get_compute_elf_grad(self):
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if ezfio.has_compute_elf_grad():
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if ezfio.has_compute_elf_grad():
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return ezfio.get_compute_elf_grad()
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return ezfio.get_compute_elf_grad()
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else:
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else:
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return DEFAULT_COMPUTE_ELF_GRAD
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return DEFAULT_COMPUTE_ELF_GRAD
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def set_compute_ELF_grad(self,value):
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def set_compute_elf_grad(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_elf_grad(value)
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ezfio.set_compute_elf_grad(value)
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def get_compute_EPLF_grad(self):
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def get_compute_eplf_grad(self):
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if ezfio.has_compute_eplf_grad():
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if ezfio.has_compute_eplf_grad():
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return ezfio.get_compute_eplf_grad()
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return ezfio.get_compute_eplf_grad()
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else:
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else:
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return DEFAULT_COMPUTE_EPLF_GRAD
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return DEFAULT_COMPUTE_EPLF_GRAD
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def set_compute_EPLF_grad(self,value):
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def set_compute_eplf_grad(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_eplf_grad(value)
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ezfio.set_compute_eplf_grad(value)
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def get_compute_RHO_grad(self):
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def get_compute_density_grad(self):
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if ezfio.has_compute_rho_grad():
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if ezfio.has_compute_density_grad():
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return ezfio.get_compute_rho_grad()
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return ezfio.get_compute_density_grad()
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else:
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else:
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return DEFAULT_COMPUTE_RHO_GRAD
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return DEFAULT_COMPUTE_DENSITY_GRAD
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def set_compute_RHO_grad(self,value):
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def set_compute_density_grad(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_rho_grad(value)
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ezfio.set_compute_density_grad(value)
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def get_compute_ELF_lapl(self):
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def get_compute_elf_lapl(self):
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if ezfio.has_compute_elf_lapl():
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if ezfio.has_compute_elf_lapl():
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return ezfio.get_compute_elf_lapl()
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return ezfio.get_compute_elf_lapl()
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else:
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else:
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return DEFAULT_COMPUTE_ELF_LAPL
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return DEFAULT_COMPUTE_ELF_LAPL
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def set_compute_ELF_lapl(self,value):
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def set_compute_elf_lapl(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_elf_lapl(value)
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ezfio.set_compute_elf_lapl(value)
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def get_compute_EPLF_lapl(self):
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def get_compute_eplf_lapl(self):
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if ezfio.has_compute_eplf_lapl():
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if ezfio.has_compute_eplf_lapl():
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return ezfio.get_compute_eplf_lapl()
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return ezfio.get_compute_eplf_lapl()
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else:
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else:
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return DEFAULT_COMPUTE_EPLF_LAPL
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return DEFAULT_COMPUTE_EPLF_LAPL
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def set_compute_EPLF_lapl(self,value):
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def set_compute_eplf_lapl(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_eplf_lapl(value)
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ezfio.set_compute_eplf_lapl(value)
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def get_compute_RHO_lapl(self):
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def get_compute_density_lapl(self):
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if ezfio.has_compute_rho_lapl():
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if ezfio.has_compute_density_lapl():
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return ezfio.get_compute_rho_lapl()
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return ezfio.get_compute_density_lapl()
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else:
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else:
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return DEFAULT_COMPUTE_RHO_LAPL
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return DEFAULT_COMPUTE_DENSITY_LAPL
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def set_compute_RHO_lapl(self,value):
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def set_compute_density_lapl(self,value):
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if not isinstance(value,bool):
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if not isinstance(value,bool):
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raise InputFileExn("Wrong type")
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raise InputFileExn("Wrong type")
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ezfio.set_compute_rho_lapl(value)
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ezfio.set_compute_density_lapl(value)
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# Build the corresponding properties
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# Build the corresponding properties
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for i in ro_data:
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for i in ro_data:
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