sampledoc

Source code for test_strucSetPtclPos

#!/usr/bin/env python
import copy

import os, sys, math, random, time

from particles import Particle
from particles import ParticleContainer

from bonds import Bond
from bonds import BondContainer

from structureContainer import StructureContainer

[docs]def main(): """ This test shows how the setPtclPos method works to externally set all particle positions from a list """ print "************************************************************************************" print " This test shows how the setPtclPos method works to externally set all particle " print " positions from a list" print "************************************************************************************ \n" p1 = Particle( [0.2, 1.3, 33.0], "Si", 2.0, 1.23) p2 = Particle( [5.0, 2.3, -22.1], "C", 1.0, 2.34) p3 = Particle( [5.0, 2.3, -20.1], "C", 1.0, 2.34) p4 = Particle( [0.0, 2.3, -20.1], "C", 1.0, 2.34) b1 = Bond( 1, 2, 1.233, "hooke") b2 = Bond( 2, 3, 0.500, "hooke") b3 = Bond( 3, 4, 2.301, "hooke") b4 = Bond( 1, 3, 0.828, "hooke") atoms1 = ParticleContainer() atoms1.put(p1) atoms1.put(p2) atoms1.put(p3) atoms1.put(p4) bonds = BondContainer() bonds.put(b1) bonds.put(b2) bonds.put(b3) bonds.put(b4) del p1, p2, p3, p4, b1, b2, b3, b4 polymer1 = StructureContainer(atoms1, bonds) del atoms1, bonds polymer1.setBoxLengths([ [-3.0, 100], [-5, 23.0], [34.3, 100.1] ]) print "Initial state of structure before reset ", polymer1 newPtclPos = [ [1, 0.111, 0.222, 0.333], [2, 0.222, 0.333, 0.444], [4, 0.444, 0.555, 0.666] ] print "new positions = ", newPtclPos polymer1.setPtclPositions(newPtclPos) ptclPosList = polymer1.getPtclPositions() print "new positions from structure = ", ptclPosList print " " print "After position reset/get ", polymer1
if __name__ == '__main__': main()