# -*- coding: utf-8 -*-
"""This module defines :class:`Crossterm` for dealing with crossterm information provided
by using :meth:`.AtomGroup.setCrossterms` method."""
from numbers import Integral
import numpy as np
RAD2DEG = 180 / np.pi
__all__ = ['Crossterm']
[docs]class Crossterm(object):
"""A pointer class for crosstermd atoms. Following built-in functions are
customized for this class:
* :func:`len` returns crossterm length, i.e. :meth:`getSize`
* :func:`iter` yields :class:`~.Atom` instances"""
__slots__ = ['_ag', '_acsi', '_indices']
def __init__(self, ag, indices, acsi=None):
self._ag = ag
self._indices = np.array(indices)
if acsi is None:
self._acsi = ag.getACSIndex()
else:
self._acsi = acsi
def __repr__(self):
one, two, three, four = self._indices
names = self._ag._getNames()
return '<Crossterm: {0}({1})--{2}({3})--{4}({5}--{6}({7})) from {8}>'.format(
names[one], one, names[two], two,
names[three], three, names[four], four,
str(self._ag))
def __str__(self):
one, two, three, four = self._indices
names = self._ag._getNames()
return '{0}({1})--{2}({3})--{4}({5})--{6}({7})'.format(
names[one], one, names[two], two,
names[three], three, names[four], four)
def __eq__(self, other):
return (isinstance(other, Crossterm) and other.getAtomGroup() is self._ag
and (np.all(other.getIndices() == self._indices) or
np.all(other.getIndices() == list(reversed(self._indices)))))
def __ne__(self, other):
return not self.__eq__(other)
def __size__(self):
return self.getSize()
def __iter__(self):
for index in self._indices:
yield self._ag[index]
[docs] def getAtomGroup(self):
"""Returns atom group."""
return self._ag
[docs] def getAtoms(self):
"""Returns crosstermd atoms."""
return (self._ag[self._indices[0]], self._ag[self._indices[1]], self._ag[self._indices[2]])
[docs] def getIndices(self):
"""Returns indices of crosstermd atoms."""
return self._indices.copy()
[docs] def getSize(self, radian=False):
"""Returns crossterm size."""
a1, a2, a3 = self.getVectors()
v1 = np.cross(a1, a2)
v1 = v1 / (v1 * v1).sum(-1)**0.5
v2 = np.cross(a2, a3)
v2 = v2 / (v2 * v2).sum(-1)**0.5
porm = np.sign((v1 * a3).sum(-1))
rad = np.arccos((v1*v2).sum(-1) / ((v1**2).sum(-1) * (v2**2).sum(-1))**0.5)
if not porm == 0:
rad = rad * porm
if radian:
return rad
else:
return rad * RAD2DEG
[docs] def getVectors(self):
"""Returns bond vectors that originate from the central atom."""
one, two, three, four = self._indices
acsi = self.getACSIndex()
vector1 = self._ag._coords[acsi, two] - self._ag._coords[acsi, one]
vector2 = self._ag._coords[acsi, three] - self._ag._coords[acsi, two]
vector3 = self._ag._coords[acsi, four] - self._ag._coords[acsi, three]
return vector1, vector2, vector3
[docs] def getACSIndex(self):
"""Returns index of the coordinate set."""
acsi = self._acsi
if acsi >= self._ag._n_csets:
raise ValueError('{0} has fewer coordsets than assumed by {1}'
.format(str(self._ag), str(self)))
return acsi
[docs] def setACSIndex(self, index):
"""Set the coordinate set at *index* active."""
if self._ag._coords is None:
raise AttributeError('coordinates are not set')
if not isinstance(index, Integral):
raise TypeError('index must be an integer')
n_csets = self._ag._n_csets
if n_csets <= index or n_csets < abs(index):
raise IndexError('coordinate set index is out of range')
if index < 0:
index += n_csets
self._acsi = index
def evalCrossterms(crossterms, n_atoms):
"""Returns an array mapping atoms to their crosstermd neighbors and an array
that stores number of crossterms made by each atom."""
numcrossterms = np.bincount(crossterms.reshape((crossterms.shape[0] * 4)))
dmap = np.zeros((n_atoms, numcrossterms.max(), 3), int)
dmap.fill(-1)
index = np.zeros(n_atoms, int)
for crossterm in crossterms:
a, b, c, d = crossterm
dmap[a, index[a]] = [b, c, d]
dmap[b, index[b]] = [a, c, d]
dmap[c, index[c]] = [a, b, d]
dmap[d, index[d]] = [a, b, c]
index[crossterm] += 1
return dmap, numcrossterms
def trimCrossterms(crossterms, indices):
"""Returns crossterms between atoms at given indices."""
iset = set(indices)
crossterms = [crossterm for crossterm in crossterms if crossterm[0]
in iset and crossterm[1] in iset and crossterm[2] in iset and crossterm[3] in iset]
if crossterms:
newindices = np.zeros(indices.max()+1, int)
newindices[indices] = np.arange(len(indices))
return newindices[np.array(crossterms)]
