def cmpxyz(ifname1, ifname2):
conns = read.readconns(ifname1)
Rs = relalist.genR(conns)
As = relalist.genA(conns)
Ds = relalist.genD(conns)
xyz1 = read.readxyz_2(ifname1)
xyz2 = read.readxyz_2(ifname2)
Rds1 = [tools.distance(xyz1[x[0]], xyz1[x[1]]) for x in Rs]
Rds2 = [tools.distance(xyz2[x[0]], xyz2[x[1]]) for x in Rs]
Ads1 = [tools.angle(xyz1[x[0]], xyz1[x[1]], xyz1[x[2]]) for x in As]
Ads2 = [tools.angle(xyz2[x[0]], xyz2[x[1]], xyz2[x[2]]) for x in As]
Dds1 = [tools.torsionangle(xyz1[x[0]], xyz1[x[1]], xyz1[x[2]], xyz1[x[3]]) \
for x in Ds]
Dds2 = [tools.torsionangle(xyz2[x[0]], xyz2[x[1]], xyz2[x[2]], xyz2[x[3]]) \
for x in Ds]
dR = [math.fabs(Rds1[i] - Rds2[i]) for i in range(len(Rds1))]
dA = [math.fabs(Ads1[i] - Ads2[i]) for i in range(len(Ads1))]
dD = [math.fabs(Dds1[i] - Dds2[i]) for i in range(len(Dds1))]
M = maxb(dR)
print 'max R diff: %f, R(%i, %i)' % (dR[M], Rs[M][0]+1, Rs[M][1]+1)
M = maxb(dA)
print 'max angle diff: %f, A(%i, %i, %i)' % \
(dA[M], As[M][0]+1, As[M][1]+1, As[M][2]+1)
M = maxb(dD)
print 'max torsion diff: %f, D(%i, %i, %i, %i)' % \
(dD[M], Ds[M][0]+1, Ds[M][1]+1, Ds[M][2]+1, Ds[M][3]+1)
def cmpmol(mol1, mol2, cmplist = None):
if cmplist is None:
cmplist1 = relalist.Relalist(mol1)
cmplist2 = relalist.Relalist(mol2)
if cmplist1 == cmplist2:
cmplist = cmplist1
else:
raise ValueError
result = Cmpresult()
for x in cmplist.bonds:
b1 = mol1.calclen(x[0], x[1])
b2 = mol2.calclen(x[0], x[1])
result.bonds.append(Cmpresbon(x, b1, b2, b1-b2))
for x in cmplist.angles:
b1 = mol1.calcang(x[0], x[1], x[2])
b2 = mol2.calcang(x[0], x[1], x[2])
result.angles.append(Cmpresang(x, b1, b2, b1-b2))
for x in cmplist.torsions:
b1 = mol1.calctor(x[0], x[1], x[2], x[3])
b2 = mol2.calctor(x[0], x[1], x[2], x[3])
diff = b1-b2
if diff < -180:
diff += 360
elif diff > 180:
diff -= 360
result.torsions.append(Cmprestor(x, b1, b2, diff))
for i in range(len(mol1)):
result.displacement.append([i, tools.distance(mol1[i], mol2[i])])
return result
