mirror of
https://gitlab.com/scemama/eplf
synced 2024-11-13 17:43:57 +01:00
314 lines
8.4 KiB
Python
Executable File
314 lines
8.4 KiB
Python
Executable File
#!/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 cleaning
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##################
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class Cleaner(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.lower()
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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 clean(self):
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print "Removing "+self.name
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self.action()
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class GridDataCleaner(Cleaner):
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def action(self):
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os.system("rm -f %s/grid_data/%s.gz"%(self.dir,self.name) )
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class AllCleaner(Cleaner):
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def action(self):
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os.system("rm -rf %s/grid"%(self.dir) )
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os.system("rm -rf %s/grid_data"%(self.dir) )
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def clear(x,inp):
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d = { "all": AllCleaner,
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}
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if x in d.keys():
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type = d[x]
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else:
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type = GridDataCleaner
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type(inp,x.replace("_"," ")).clean()
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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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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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class GridEditor(Editor):
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def action(self):
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self.origin= self.inp.origin
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self.opposite = self.inp.opposite
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self.step_size = self.inp.step_size
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self.point_num = self.inp.point_num
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# if self.origin is None:
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# self.origin = [ 0., 0., 0. ]
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# for l in xrange(3):
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# self.origin[l] = self.inp.nucl_coord[l][1]
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# for i in self.inp.nucl_coord[l]:
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# self.origin[l] = min(self.origin[l],i)
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# self.origin[l] -= 4.
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# if self.opposite is None:
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# self.opposite = [ 0., 0., 0. ]
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# for l in xrange(3):
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# self.opposite[l] = self.inp.nucl_coord[l][1]
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# for i in self.inp.nucl_coord[l]:
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# self.opposite[l] = max(self.opposite[l],i)
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# self.opposite[l] += 4.
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# if self.step_size is None:
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# self.step_size = [ 0., 0., 0. ]
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# for l in xrange(3):
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# self.step_size[l] = (self.opposite[l] - self.origin[l])/float(self.point_num[l])
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# self.inp.point_num = self.point_num
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# self.inp.origin = self.origin
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# self.inp.opposite = self.opposite
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# self.inp.step_size = self.step_size
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edit_temp_file(self.inp,self.write_grid_file,self.read_grid_file)
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def write_grid_file(self,file,inp):
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print >>file, "###########################"
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print >>file, "# Grid : %s"%(inp.name)
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print >>file, "###########################"
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print >>file, ""
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print >>file, "# Number of points along x, y, z"
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if self.point_num is None:
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print >>file, "Default"
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else:
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print >>file, "%d %d %d"%tuple(self.point_num)
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print >>file, ""
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print >>file, "# Coordinates of the origin (x,y,z)"
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if self.origin is None:
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print >>file, "Default"
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else:
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print >>file, "%f %f %f"%tuple(self.origin)
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print >>file, ""
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print >>file, "# Coordinates of the opposite point (x,y,z)"
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if self.opposite is None:
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print >>file, "Default"
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else:
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print >>file, "%f %f %f"%tuple(self.opposite)
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print >>file, ""
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print >>file, "# Step sizes (x,y,z)"
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if self.step_size is None:
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print >>file, "Default"
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else:
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print >>file, "%f %f %f"%tuple(self.step_size)
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def read_grid_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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buffer = lines.pop(0).lower().split()
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if buffer[0] != "default":
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self.inp.point_num = map(int,buffer)
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else:
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try:
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os.remove("%s/grid/point_num.gz"%self.inp.name)
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except:
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pass
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buffer = lines.pop(0).lower().split()
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if buffer[0] != "default":
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self.inp.origin = map(float,buffer)
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else:
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try:
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os.remove("%s/grid/origin.gz"%self.inp.name)
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except:
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pass
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buffer = lines.pop(0).lower().split()
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if buffer[0] != "default":
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self.inp.opposite = map(float,buffer)
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else:
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try:
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os.remove("%s/grid/opposite.gz"%self.inp.name)
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except:
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pass
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buffer = lines.pop(0).lower().split()
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if buffer[0] != "default":
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self.inp.step_size = self.step_size
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else:
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try:
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os.remove("%s/grid/step_size.gz"%self.inp.name)
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except:
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pass
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def edit(x,inp):
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d = { "geometry": GeometryEditor,
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"grid_parameters": GridEditor,
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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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compute = filter(lambda x: x.startswith("compute"),rw_data)
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print >>file, "# Clear"
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print >>file, "# --------------------\n"
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print >>file, '# clear(all)'
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for p in compute:
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print >>file, '# clear(%s)'%(p[8:])
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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: 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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## 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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or line.startswith("clear"):
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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 build_script(inp):
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run_script = "run_"+inp.name
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file = open(run_script,'w')
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buffer = """
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#!/bin/bash
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source ${HOME}/.eplfrc
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$RUNCOMMAND
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""".lstrip()
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command = "${EPLF_PATH}/bin/eplf %s"%(inp.name)
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if inp.has_mpi:
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command = "${MPIRUN} -np %d "%(inp.nproc)+command
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buffer = buffer.replace("$RUNCOMMAND",command)
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print >>file, buffer
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file.close()
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os.chmod(run_script,0744)
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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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build_script(inp)
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main()
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