Commit 263c1d75 authored by Jason Swails's avatar Jason Swails
Browse files

Improve warning messages coming from the CHARMM parsers.

parent c4acc7d2
...@@ -341,7 +341,8 @@ class CharmmParameterSet(object): ...@@ -341,7 +341,8 @@ class CharmmParameterSet(object):
replaced = False replaced = False
for i, dtype in enumerate(self.dihedral_types[key]): for i, dtype in enumerate(self.dihedral_types[key]):
if dtype.per == dihedral.per: if dtype.per == dihedral.per:
# Replace. Should we warn here? # Replace. Warn if they are different
if dtype != dihedral:
warnings.warn('Replacing dihedral %r with %r' % warnings.warn('Replacing dihedral %r with %r' %
(dtype, dihedral)) (dtype, dihedral))
self.dihedral_types[key] self.dihedral_types[key]
......
...@@ -926,6 +926,10 @@ class DihedralType(object): ...@@ -926,6 +926,10 @@ class DihedralType(object):
self.per = int(per) self.per = int(per)
self.phase = float(phase) self.phase = float(phase)
def __repr__(self):
return "<DihedralType: k=%s; phase=%s; per=%s>" % (self.phi_k,
self.phase, self.per)
def __eq__(self, other): def __eq__(self, other):
return (self.phi_k == other.phi_k and self.per == other.per and return (self.phi_k == other.phi_k and self.per == other.per and
self.phase == other.phase) self.phase == other.phase)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment