def main():
print out_line
mod_name = "pbc"
term_width=80
orig_stdout = sys.stdout
test_list = []
command='import numpy as np'
tag='importnumpy'
rshift=len(tag)+len(command)
try:
import numpy as np
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='from pbc import PBC'
tag='importPBC'
rshift=len(tag)+len(command)
try:
from pbc import PBC
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i = PBC'
tag='intializePBC'
rshift=len(tag)+len(command)
try:
pbc_i = PBC()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.return_basis()'
tag='return_basis_2'
rshift=len(tag)+len(command)
try:
basis_i = pbc_i.return_basis()
f = open('%s.test'%(tag), 'w')
for i in range(pbc_i.lat.d):
for j in range(pbc_i.lat.d):
f.write(" basis_i [%d][%d] = %g \n"%(i,j,basis_i[i][j]))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.set_basis()'
tag='set_basis_1'
rshift=len(tag)+len(command)
try:
basis_i = pbc_i.return_basis()
f = open('%s.test'%(tag), 'w')
for i in range(pbc_i.lat.d):
for j in range(pbc_i.lat.d):
f.write(" basis_o [%d][%d] = %g \n"%(i,j,basis_i[i][j]))
basis_i[0,0]=150.0
basis_i[1,1]=150.0
basis_i[2,2]=150.0
pbc_i.set_basis(basis_i)
for i in range(pbc_i.lat.d):
for j in range(pbc_i.lat.d):
f.write(" basis_i [%d][%d] = %g \n"%(i,j,basis_i[i][j]))
f.write(" a = %g \n"%(pbc_i.lat.a))
f.write(" b = %g \n"%(pbc_i.lat.b))
f.write(" c = %g \n"%(pbc_i.lat.c))
f.write(" alpha = %g \n"%(pbc_i.lat.alpha))
f.write(" gamma = %g \n"%(pbc_i.lat.gamma))
f.write(" beta = %g \n"%(pbc_i.lat.beta))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.find_Bravais()'
tag='find_Bravais_1'
rshift=len(tag)+len(command)
try:
Bravais_numb = pbc_i.find_Bravais()
Bravais_type = pbc_i.return_Bravais()
f = open('%s.test'%(tag), 'w')
f.write(" Bravais %s [%d] \n"%(Bravais_type,Bravais_numb))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.delta_npos()'
tag='delta_npos_1'
rshift=len(tag)+len(command)
try:
npos_i = []
npos_i.append(np.array([75.0,95.0,15.0], dtype='float64'))
npos_i.append(np.array([-85.0,75.0,25.0], dtype='float64'))
npos_i.append(np.array([-96.0,-68.0,33.0], dtype='float64'))
npos_i.append(np.array([-85.0,-38.0,-78.0], dtype='float64'))
npos_j = []
npos_j.append(np.array([-101.0,-152.0,-45.0], dtype='float64'))
npos_j.append(np.array([-64.0,-32.0,131.0], dtype='float64'))
npos_j.append(np.array([-48.0,377.0,77.0], dtype='float64'))
npos_j.append(np.array([12.0,152.0,45.0], dtype='float64'))
npos_ij,nd_ij = pbc_i.delta_npos(npos_i,npos_j)
f = open('%s.test'%(tag), 'w')
for n in range(len(npos_i)):
pos_i = npos_i[n]
f.write(" pos_i %d [ %f %f %f ] \n"%(n+1,pos_i[0],pos_i[1],pos_i[2]))
for n in range(len(npos_j)):
pos_j = npos_j[n]
f.write(" pos_j %d [ %f %f %f ] \n"%(n+1,pos_j[0],pos_j[1],pos_j[2]))
for n in range(len(npos_i)):
for m in range(len(npos_j)):
pos_ij = npos_ij[n][m]
f.write(" pos_ij %d %d [ %f %f %f ] | %f | \n"%(n+1,m+1,pos_ij[0],pos_ij[1],pos_ij[2],nd_ij[n][m]))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.set_basis()'
tag='set_basis_2'
rshift=len(tag)+len(command)
try:
basis_i = pbc_i.return_basis()
f = open('%s.test'%(tag), 'w')
for n in range(3):
f.write(" Basis_o %d [ %f %f %f ] \n"%(n+1,basis_i[n,0],basis_i[n,1],basis_i[n,2]))
# Set local basis to new values
basis_i[0,0]=120.0
basis_i[1,1]=110.0
basis_i[2,2]=130.0
# Set lattice vectors to new values
pbc_i.set_basis(basis_i)
for n in range(3):
f.write(" Basis_i %d [ %f %f %f ] \n"%(n+1,basis_i[n,0],basis_i[n,1],basis_i[n,2]))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.delta_npos()'
tag='delta_npos_2'
rshift=len(tag)+len(command)
try:
basis_i = pbc_i.return_basis()
npos_i = []
npos_i.append(np.array([75.0,95.0,15.0], dtype='float64'))
npos_i.append(np.array([-85.0,75.0,25.0], dtype='float64'))
npos_i.append(np.array([-96.0,-68.0,33.0], dtype='float64'))
npos_i.append(np.array([-85.0,-38.0,-78.0], dtype='float64'))
npos_j = []
npos_j.append(np.array([-101.0,-152.0,-45.0], dtype='float64'))
npos_j.append(np.array([-64.0,-32.0,131.0], dtype='float64'))
npos_j.append(np.array([-48.0,377.0,77.0], dtype='float64'))
npos_j.append(np.array([12.0,152.0,45.0], dtype='float64'))
npos_ij,nd_ij = pbc_i.delta_npos(npos_i,npos_j)
f = open('%s.test'%(tag), 'w')
for n in range(3):
f.write(" Basis_o %d [ %f %f %f ] \n"%(n+1,basis_i[n,0],basis_i[n,1],basis_i[n,2]))
for n in range(len(npos_i)):
pos_i = npos_i[n]
f.write(" pos_i %d [ %f %f %f ] \n"%(n+1,pos_i[0],pos_i[1],pos_i[2]))
for n in range(len(npos_j)):
pos_j = npos_j[n]
f.write(" pos_j %d [ %f %f %f ] \n"%(n+1,pos_j[0],pos_j[1],pos_j[2]))
for n in range(len(npos_i)):
for m in range(len(npos_j)):
pos_ij = npos_ij[n][m]
f.write(" pos_ij %d %d [ %f %f %f ] | %f | \n"%(n+1,m+1,pos_ij[0],pos_ij[1],pos_ij[2],nd_ij[n][m]))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
command='pbc_i.delta_npos()'
tag='delta_npos_3'
rshift=len(tag)+len(command)
try:
basis_i = pbc_i.return_basis()
npos_i = []
npos_i.append(np.array([75.0,95.0,15.0], dtype='float64'))
npos_i.append(np.array([-85.0,75.0,25.0], dtype='float64'))
npos_i.append(np.array([-96.0,-68.0,33.0], dtype='float64'))
npos_i.append(np.array([-85.0,-38.0,-78.0], dtype='float64'))
npos_j = npos_i
npos_ij,nd_ij = pbc_i.delta_npos(npos_i,npos_j)
f = open('%s.test'%(tag), 'w')
for n in range(3):
f.write(" Basis_o %d [ %f %f %f ] \n"%(n+1,basis_i[n,0],basis_i[n,1],basis_i[n,2]))
for n in range(len(npos_i)):
pos_i = npos_i[n]
f.write(" pos_i %d [ %f %f %f ] \n"%(n+1,pos_i[0],pos_i[1],pos_i[2]))
for n in range(len(npos_j)):
pos_j = npos_j[n]
f.write(" pos_j %d [ %f %f %f ] \n"%(n+1,pos_j[0],pos_j[1],pos_j[2]))
for n in range(len(npos_i)):
for m in range(len(npos_j)):
pos_ij = npos_ij[n][m]
f.write(" pos_ij %d %d [ %f %f %f ] | %f | \n"%(n+1,m+1,pos_ij[0],pos_ij[1],pos_ij[2],nd_ij[n][m]))
f.close()
status='[PASSED]'.rjust(term_width-rshift)
except:
status='[FAILED]'.rjust(term_width-rshift)
if( os.system("diff %s.test %s.ref"%(tag,tag)) ):
status='[FAILED]'.rjust(term_width-rshift)
print "%s %s %s"%(tag,command,status)
test_list.append([tag,command,status.strip()])
tests_status = '[PASSED]'
for tag,command,status in test_list:
if ( status == '[FAILED]' ):
tests_status = '[FAILED]'
print "\n Testing of %s module %s"%(mod_name,tests_status)
update_ref = False
for tag,command,status in test_list:
os.system("cp %s.test %s.ref"%(tag,tag))
sys.exit(0)
# Get lattice vectors (basis) from defualt initializization basis_i = pbc_i.return_basis() print " basis_i ", basis_i # Set local basis to new values basis_i[0, 0] = 120.0 basis_i[1, 1] = 110.0 basis_i[2, 2] = 130.0 # Set lattice vectors to new values print "basis_i", basis_i pbc_i.set_basis(basis_i) # Find Bravais lattice type 1-7 Bravais_numb = pbc_i.find_Bravais() print "Bravais_numb ", Bravais_numb print "Bravais ", pbc_i.return_Bravais() # Print lattice vectors pbc_i.print_basis() npos_i = [] npos_i.append(np.array([75.0, 95.0, 15.0], dtype="float64")) npos_i.append(np.array([-85.0, 75.0, 25.0], dtype="float64")) npos_i.append(np.array([-96.0, -68.0, 33.0], dtype="float64")) npos_i.append(np.array([-85.0, -38.0, -78.0], dtype="float64")) npos_j = [] npos_j.append(np.array([-101.0, -152.0, -45.0], dtype="float64")) npos_j.append(np.array([-64.0, -32.0, 131.0], dtype="float64"))
