Python genPNclass Examples

Example #1

File: tordiff.py Project: lidaobing/itcc

def tordiff(tors1, tors2):
    Angle = periodnumber.genPNclass(-math.pi, math.pi)
    return max([abs(Angle(x1-x2)) for x1, x2 in zip(tors1, tors2)])

Example #2

File: angle.py Project: lidaobing/itcc

# $Id$

from itcc.tools.periodnumber import genPNclass

__revision__ = '$Rev$'
__all__ = ['Angle']

Angle = genPNclass(-180.0, 180.0)
Angle.__name__ = 'Angle'

Example #3

File: catordiff.py Project: lidaobing/itcc

# $Id$
'''calculate the torsion diff of two cycloalkane'''

import sys
import math

from itcc.tools import periodnumber
from itcc.molecule import read, molecule, tools
from itcc.ccs2 import detectloop, tordiff

__revision__ = '$Rev$'
__all__ = ['catordiff']

debug = False

Angle = periodnumber.genPNclass(-math.pi, math.pi)

def catordiff(mol1, mol2, loop=None):
    assert isinstance(mol1, molecule.Molecule)
    assert isinstance(mol2, molecule.Molecule)
    tors1 = getlooptor(mol1, loop)
    tors2 = getlooptor(mol2, loop)
    return tordiff.torsdiff(tors1, tors2, True, 0, 1)

def getlooptor(mol, loop):
    if loop is None:
        loops = detectloop.loopdetect(mol)
        assert len(loops) == 1
        loop = loops[0]
    return tools.calclooptor(mol, loop)