Made readpqr function compatible with containing chainID column pqr files.
@@ -116,6 +116,18 @@ def readpqr(filename, REAL):
pos = []
q = []
+
+ if len(lines[0].split()) == 11:
+ for line in lines:
+ line = line.split()
+
+ if line[0] == 'ATOM':
+ # grab coordinates and charge from columns
+ x, y, z, q0 = [REAL(i) for i in line[6:-1]]
+ q.append(q0)
+ pos.append([x, y, z])
+
+ if len(lines[0].split()) == 10:
for line in lines:
line = line.split()
