sampledoc

Source code for test_strucEmpty

#!/usr/bin/env python
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 shows operations on empty StructureContainer objects for 'robustness' """ print "************************************************************************************" print " This shows operations on empty StructureContainer objects for 'robustness'" print "************************************************************************************ \n" atoms1 = ParticleContainer() bonds1 = BondContainer() 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) b1 = Bond( 1, 2, 1.233, "hooke") b2 = Bond( 2, 3, 0.500, "hooke") atoms1.put(p1) atoms1.put(p2) atoms1.put(p3) bonds1.put(b1) bonds1.put(b2) atoms2 = ParticleContainer() bonds2 = BondContainer() polymer1 = StructureContainer(atoms1, bonds1) # Non-empty structure 1 polymer2 = StructureContainer(atoms2, bonds2) # Empty structure 2 # ------------------------------------------------------------------------------------------------------------------------ print "Non-empty container", polymer1 print "Empty container", polymer2 print "Testing empty dump" polymer2.dump("empty") print "Testing empty compressPtclIDs" polymer2.compressPtclIDs() print "Testing empty getSubStructure" subStruc = polymer2.getSubStructure([]) print "subStruc = ", subStruc print "Testing empty getPtclPositions" posList = polymer2.getPtclPositions() print "posList = ", posList print "------------------------------------------------------------------------------------ \n" print "Testing struc add --> non-empty (polymer1) += empty (polymer2)" polymer1 += polymer2 print "polymer1 = ", polymer1 print "------------------------------------------------------------------------------------ \n" print "polymer2 = ", polymer2 print "------------------------------------------------------------------------------------ \n" print "Testing struc add --> empty (polymer2) += non-empty (polymer1)" polymer2 += polymer1 print "polymer2 = ", polymer2 print "------------------------------------------------------------------------------------ \n" print "polymer1 = ", polymer1 print "------------------------------------------------------------------------------------ \n" print "Testing empty getSubStructure with non-zero id list (should return ERROR)" polymer3 = StructureContainer() subStruc = polymer3.getSubStructure([1,2]) print "subStruc = ", subStruc
if __name__ == '__main__': main()