75 lines
2.2 KiB
Python
Executable File
75 lines
2.2 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 library import *
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from math import *
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class integral(object):
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"""Class for an integral."""
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def __init__(self):
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self._indices = None
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self._value = None
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def __repr__(self):
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out = ""
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i = self.indices
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if len(i) == 4:
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out += "( %4d %4d | %4d %4d )"% tuple( [int(i[k]) for k in range(4)] )
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elif len(i) == 2:
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out += "( %4d | h | %4d )"% tuple( [int(i[k]) for k in range(2)] )
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out += " : %24.16e" % ( self.value )
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return out
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def __cmp__(self,other):
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assert ( isinstance(other,integral) )
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if self._value < other._value:
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return -1
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elif self._value > other._value:
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return 1
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elif self._value == other._value:
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return 0
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for i in "indices value".split():
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exec """
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def get_%(i)s(self): return self._%(i)s
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def set_%(i)s(self,value): self._%(i)s = value
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%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()
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if __name__ == '__main__':
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i = integral()
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i.indices = [1,4]
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i.value = 1.5
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print i
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j = integral()
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j.indices = [4,3,2,1]
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j.value = 2.5
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print j
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print i<j
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