1.0, 'test_charge') universe.setForceField(ForceField) print 'Energy Terms:' print universe.energyTerms() e, g = universe.energyAndGradients() print 'Gradient on Atom 1' print g[universe.atom1] print 'Gradient on Atom 2' print g[universe.atom2] print 'Gradient Test' gradientTest(universe) print 'Second derivative Test' forceConstantTest(universe) #import time #start_time = time.time() #for t in range(100000): # e, g = universe.energyAndGradients() #print 'Time to do 100000 energy and gradient evaluations' #print time.time()-start_time #print '------------------Graph-------------------' #step = 10000 #x=np.linspace(1.1,1.25,step) #y=np.linspace(1.1,1.25,step) #i=0; #for i in range(step):
ForceField = BSplineGrid.BSplineGridForceField("../../../Example/grids/LJa.nc", 1.0, "test_charge")
universe.setForceField(ForceField)
print "Energy Terms:"
print universe.energyTerms()
e, g = universe.energyAndGradients()
print "Gradient on Atom 1"
print g[universe.atom1]
print "Gradient on Atom 2"
print g[universe.atom2]
print "Gradient Test"
gradientTest(universe)
print "Second derivative Test"
forceConstantTest(universe)
# import time
# start_time = time.time()
# for t in range(100000):
# e, g = universe.energyAndGradients()
# print 'Time to do 100000 energy and gradient evaluations'
# print time.time()-start_time
# print '------------------Graph-------------------'
# step = 10000
# x=np.linspace(1.1,1.25,step)
# y=np.linspace(1.1,1.25,step)
# i=0;