Improved input

scripts/eplf_edit.py

@@ -0,0 +1,153 @@
+#!/usr/bin/python
+
+from math import *
+
+import input_wrapper
+InputFile = input_wrapper.InputFile
+rw_data = list(input_wrapper.rw_data)
+rw_data.sort()
+ro_data = list(input_wrapper.rw_data)
+ro_data.sort()
+
+import sys, os
+import tempfile
+
+editor = os.getenv("EDITOR",default="vi")
+
+## Data editing
+###############
+
+class Editor(object):
+  def __init__(self,inp,name):
+    self.dir = inp.name
+    self.name = name
+    self.inp = inp
+  def action(self):
+    raise TypeError
+  def edit(self):
+    print "Editing "+self.name
+    self.action()
+    
+class GeometryEditor(Editor):
+  def action(self):
+    self.charge = self.inp.nucl_charge
+    self.coord = self.inp.nucl_coord
+    edit_temp_file(self.inp,self.write_geom_file,self.read_geom_file)
+
+  def write_geom_file(self,file,inp):
+    print >>file, "###########################"
+    print >>file, "# Geometry : %s"%(inp.name)
+    print >>file, "###########################"
+    print >>file, ""
+    has_fitcusp = False
+    has_label   = False
+    fields = "Charge X Y Z"
+    format = "%10.1f "+"%10.6f "*3
+    fields = fields.split()
+    print >>file, " ".join(["#"]+map(lambda x: x.center(10),fields))
+    print >>file, "# "+"-"*11*len(fields)+"\n"
+    charge = self.charge
+    coord = self.coord
+    for i in xrange(len(charge)):
+      buffer = [ charge[i], coord[0][i], coord[1][i], coord[2][i] ]
+      print >>file, "  "+format%tuple(buffer)
+
+  def read_geom_file(self,file,inp):
+    lines = file.readlines()
+    lines = filter(lambda x: len(x.strip())>0,lines)
+    lines = filter(lambda x: not x.startswith("#"),lines)
+    lines = map(lambda x: x.split(),lines)
+    coord = [ [], [], [] ]
+    charge = []
+    for line in lines:
+      charge.append(float(line[-4]))
+      coord[0].append(float(line[-3]))
+      coord[1].append(float(line[-2]))
+      coord[2].append(float(line[-1]))
+    inp.coord = coord
+      
+
+def edit(x,inp):
+  d = { "geometry": GeometryEditor,
+      }
+  d[x](inp,x.replace("_"," ")).edit()
+
+## Write temporary input file
+#############################
+
+def write_main_file(file,inp):
+  print >>file, "####################"
+  print >>file, "# %s"%(inp.name)
+  print >>file, "####################"
+  print >>file, ""
+  print >>file, "# Edit"
+  print >>file, "# --------------------\n"
+  print >>file, '# edit(geometry)'
+  print >>file, '# edit(grid_parameters)'
+  print >>file, ""
+  print >>file, "# Computation"
+  print >>file, "# --------------------\n"
+  compute = filter(lambda x: x.startswith("compute"),rw_data)
+  compute = filter(lambda x: not x.endswith("_grad"),compute)
+  compute = filter(lambda x: not x.endswith("_lapl"),compute)
+  for p in compute:
+    x = ' '
+    exec "if inp.%s: x = 'X'"%(p)
+    print >>file, "(%s) %s"%(x,p[8:])
+  print >>file, ""
+
+## Execute temporary input file
+###############################
+
+def read_main_file(file,inp):
+
+  lines = file.readlines()
+  for line in lines:
+    line = line.lstrip()
+    if line == "":
+      pass
+    elif line[0] == "(":
+      line = line.replace("( ) ","=False inp.compute_")
+      line = line.replace("(X) ","=True inp.compute_")
+      line = line.replace("(x) ","=True inp.compute_")
+      buffer = line.split()
+      line = ' '.join([buffer[1].lower(),buffer[0]])
+    elif line.startswith("edit"):
+      line = line.replace("(","('").replace(")","',inp)").lower()
+    exec line
+
+
+def edit_temp_file(input_file,write_file,read_file,saved_file=None):
+  if saved_file is None:
+    file,filename = tempfile.mkstemp()
+    file = open(filename,"w")
+    write_file(file,input_file)
+    file.close()
+    os.system("%s %s"%(editor,filename))
+  else:
+    file = open(saved_file,'r')
+    buffer = file.read()
+    file.close()
+
+    file,filename = tempfile.mkstemp()
+    file = open(filename,"w")
+    file.write(buffer)    
+    file.close()
+  file = open(filename,"r")
+  read_file(file,input_file)
+  file.close()
+
+  os.remove(filename)
+
+def main():
+  if len(sys.argv) not in [2,3]:
+    print "Syntax : %s <EZFIO_File> [input_file]"%(sys.argv[0])
+    sys.exit(1)
+  inp = InputFile(sys.argv[1])
+  if len(sys.argv) == 3:
+    saved_file = sys.argv[2]
+  else:
+    saved_file = None
+  edit_temp_file(inp,write_main_file,read_main_file,saved_file)
+
+main()

scripts/input_wrapper.py

@@ -10,22 +10,22 @@ ro_data = """det_num nucl_num mo_num ao_num
 """.split()
 rw_data = """
 point_num step_size origin opposite
-compute_ELF compute_EPLF compute_RHO
+compute_elf compute_eplf compute_density
-compute_ELF_grad compute_EPLF_grad compute_RHO_grad
+compute_elf_grad compute_eplf_grad compute_density_grad
-compute_ELF_lapl compute_EPLF_lapl compute_RHO_lapl
+compute_elf_lapl compute_eplf_lapl compute_density_lapl
 """.split()
 rw_data_full = rw_data + geom_data
 
 ######################################################################
 DEFAULT_COMPUTE_EPLF          = True
 DEFAULT_COMPUTE_ELF           = False
-DEFAULT_COMPUTE_RHO           = False
+DEFAULT_COMPUTE_DENSITY       = False
 DEFAULT_COMPUTE_EPLF_GRAD     = False
 DEFAULT_COMPUTE_ELF_GRAD      = False
-DEFAULT_COMPUTE_RHO_GRAD      = False
+DEFAULT_COMPUTE_DENSITY_GRAD  = False
 DEFAULT_COMPUTE_EPLF_LAPL     = False
 DEFAULT_COMPUTE_ELF_LAPL      = False
-DEFAULT_COMPUTE_RHO_LAPL      = False
+DEFAULT_COMPUTE_DENSITY_LAPL  = False
 DEFAULT_POINT_NUM             = [80,80,80]
 
 ######################################################################
@@ -201,106 +201,106 @@ class InputFile(object):
         raise InputFileExn("Wrong type")
     ezfio.set_grid_opposite(value)
 
-  def get_compute_ELF(self):
+  def get_compute_elf(self):
     if ezfio.has_compute_elf():
       return ezfio.get_compute_elf()
     else:
       return DEFAULT_COMPUTE_ELF
 
-  def set_compute_ELF(self,value):
+  def set_compute_elf(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_elf(value)
 
-  def get_compute_EPLF(self):
+  def get_compute_eplf(self):
     if ezfio.has_compute_eplf():
       return ezfio.get_compute_eplf()
     else:
       return DEFAULT_COMPUTE_EPLF
 
-  def set_compute_EPLF(self,value):
+  def set_compute_eplf(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_eplf(value)
 
-  def get_compute_RHO(self):
+  def get_compute_density(self):
-    if ezfio.has_compute_rho():
+    if ezfio.has_compute_density():
-      return ezfio.get_compute_rho()
+      return ezfio.get_compute_density()
     else:
-      return DEFAULT_COMPUTE_RHO
+      return DEFAULT_COMPUTE_DENSITY
 
-  def set_compute_RHO(self,value):
+  def set_compute_density(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
-    ezfio.set_compute_rho(value)
+    ezfio.set_compute_density(value)
 
 
-  def get_compute_ELF_grad(self):
+  def get_compute_elf_grad(self):
     if ezfio.has_compute_elf_grad():
       return ezfio.get_compute_elf_grad()
     else:
       return DEFAULT_COMPUTE_ELF_GRAD
 
-  def set_compute_ELF_grad(self,value):
+  def set_compute_elf_grad(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_elf_grad(value)
 
-  def get_compute_EPLF_grad(self):
+  def get_compute_eplf_grad(self):
     if ezfio.has_compute_eplf_grad():
       return ezfio.get_compute_eplf_grad()
     else:
       return DEFAULT_COMPUTE_EPLF_GRAD
 
-  def set_compute_EPLF_grad(self,value):
+  def set_compute_eplf_grad(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_eplf_grad(value)
 
-  def get_compute_RHO_grad(self):
+  def get_compute_density_grad(self):
-    if ezfio.has_compute_rho_grad():
+    if ezfio.has_compute_density_grad():
-      return ezfio.get_compute_rho_grad()
+      return ezfio.get_compute_density_grad()
     else:
-      return DEFAULT_COMPUTE_RHO_GRAD
+      return DEFAULT_COMPUTE_DENSITY_GRAD
 
-  def set_compute_RHO_grad(self,value):
+  def set_compute_density_grad(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
-    ezfio.set_compute_rho_grad(value)
+    ezfio.set_compute_density_grad(value)
 
 
-  def get_compute_ELF_lapl(self):
+  def get_compute_elf_lapl(self):
     if ezfio.has_compute_elf_lapl():
       return ezfio.get_compute_elf_lapl()
     else:
       return DEFAULT_COMPUTE_ELF_LAPL
 
-  def set_compute_ELF_lapl(self,value):
+  def set_compute_elf_lapl(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_elf_lapl(value)
 
-  def get_compute_EPLF_lapl(self):
+  def get_compute_eplf_lapl(self):
     if ezfio.has_compute_eplf_lapl():
       return ezfio.get_compute_eplf_lapl()
     else:
       return DEFAULT_COMPUTE_EPLF_LAPL
 
-  def set_compute_EPLF_lapl(self,value):
+  def set_compute_eplf_lapl(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
     ezfio.set_compute_eplf_lapl(value)
 
-  def get_compute_RHO_lapl(self):
+  def get_compute_density_lapl(self):
-    if ezfio.has_compute_rho_lapl():
+    if ezfio.has_compute_density_lapl():
-      return ezfio.get_compute_rho_lapl()
+      return ezfio.get_compute_density_lapl()
     else:
-      return DEFAULT_COMPUTE_RHO_LAPL
+      return DEFAULT_COMPUTE_DENSITY_LAPL
 
-  def set_compute_RHO_lapl(self,value):
+  def set_compute_density_lapl(self,value):
     if not isinstance(value,bool):
       raise InputFileExn("Wrong type")
-    ezfio.set_compute_rho_lapl(value)
+    ezfio.set_compute_density_lapl(value)
 
   # Build the corresponding properties
   for i in ro_data: