analysis = ExplorePara()
fail = 0
print 80*'-'
print "Testing CalcPara.py"
print 80*'-'
print "PCS"
pcs_in = ['PROTOCOL_NAME', 'pcs', 'STRUCTURES/epsilon.pdb',
'DATASETS/PCS/EPSILON/PCS_epsilon_CNH.npc', '-5.866', '-0.253', '3.113', '39.994', '4.526', '111.122', '105.981', '110.256']
pcs = PCSParser(pcs_in)
pcs.doParse()
pcs_calcer = CalcPara()
pcs_calcer.PCS(pcs, 'ZYZ')
analysis.buildNumbatTBL(pcs, 'test_pcs.npc')
print "Comparing with known..."
exact = open('DATASETS/PCS/EPSILON/EPS_TESTING.npc').readlines()
calced = open('test_pcs.npc').readlines()
if len(exact) != len(calced):
print 'FAILED'
fail+=1
for i in range(0, len(exact)):
a = exact[i].split()
b = calced[i].split()
# Tol set to deal with rounding in Numbat
if float(a[2]) - float(b[2]) > 0.0011:
print 'FAILED'
print b[0], float(a[2]) - float(b[2])
fail+=1
print "Number of failures", fail
