133 lines
3.5 KiB
Python
Executable File
133 lines
3.5 KiB
Python
Executable File
#!/usr/bin/python
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation; either version 2 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License along
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# with this program; if not, write to the Free Software Foundation, Inc.,
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# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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#
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# Anthony Scemama
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# LCPQ - IRSAMC
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# Universite Paul Sabatier
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# 118, route de Narbonne
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# 31062 Toulouse Cedex 4
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# scemama@irsamc.ups-tlse.fr
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from math import *
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a0 = 0.529177249
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def prettyPrint(obj,shift=" "):
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if isinstance(obj,list):
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for k in obj:
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prettyPrint(k)
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elif isinstance(obj,dict):
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for k in obj:
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print k
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prettyPrint(obj[k])
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else:
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print str(obj)
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def xproperty(fget, fset=None, fdel=None, doc=None):
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"""Automatically defines the properties if the functions don't exist."""
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if isinstance(fget,str):
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attr_name = fget
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if fset is None:
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fset = fget
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fget = lambda obj: getattr(obj, attr_name)
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if isinstance(fset,str):
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attr_name = fset
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fset = lambda obj, val: setattr(obj, attr_name, val)
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return property(fget, fset, fdel, doc)
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def build_get_funcs(var):
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line = ""
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line += """def get_"""+var+"""(self):
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try:
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getattr(self,'_"""+var+"""')
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except AttributeError:
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self._"""+var+""" = None
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return getattr(self, '_"""+var+"""')\n"""
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return line
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def build_property(var,txt):
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line = "def _get_"+var+"(self):\n"
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line += " return self.get_"+var+"()\n"
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line += var+" = property(_get_"+var+", fset=None, fdel=None, doc='"+txt+"')\n"
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return line
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def get_data(var,txt,pos,type=""):
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line = """def get_%(var)s(self):
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if self._%(var)s is None:
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try:
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self.find_string("%(txt)s")
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except IndexError:
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return None
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pos = self._pos
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if pos is not None:
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line = self.text[pos].split()"""
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if type is "":
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line += """
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self._%(var)s = ' '.join(line[%(pos)s])"""
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else:
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line += """
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self._%(var)s = """+type+"""(' '.join(line[%(pos)s]))"""
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line += """
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return self._%(var)s"""
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line = line % {'var': var, 'txt': txt, 'pos': pos}
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return line
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def init_variable(var,value):
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assert ( value is not None )
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line = """def get_"""+var+"""(self):
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try:
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getattr(self,'_"""+var+"""')
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except AttributeError:
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self._"""+var+""" = None
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if self._"""+var+""" is None:
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self._"""+var+""" = """+str(value)+"""
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return self._"""+var
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return line
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def cartesianToSpherical(cart):
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x, y, z = cart
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r = sqrt(x**2+y**2+z**2)
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sign = 1.
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if x != 0.:
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sign = abs(x)/x
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theta = atan(y/x)
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else:
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sign = 1.
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theta = atan(pi/2.)
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if r != 0.:
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phi = acos(z/r)*sign
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else:
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phi = 0.
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return [r,theta,phi]
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def sphericalToCartesian(sphe):
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r, theta, phi = sphe
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x = r*cos(theta)*sin(phi)
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y = r*sin(theta)*sin(phi)
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z = r*cos(phi)
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return [x,y,z]
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