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tsoc
openmm
Commits
4620cd7c
Commit
4620cd7c
authored
Jan 02, 2016
by
John Chodera (MSKCC)
Browse files
Clean up comments in TestForceField.py.
parent
6155bdad
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wrappers/python/tests/TestForceField.py
wrappers/python/tests/TestForceField.py
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wrappers/python/tests/TestForceField.py
View file @
4620cd7c
...
...
@@ -260,19 +260,9 @@ class TestForceField(unittest.TestCase):
# Generate a unique prefix name for generating parameters.
from
uuid
import
uuid4
template_name
=
uuid4
()
# Generate an atom type for each atom.
#for atom in residue.atoms():
# parameters = {
# 'name' : '%s-%s-%s' % (template_name, residue.name, atom.name),
# 'class' : 'XXX',
# 'mass' : atom.element._mass,
# 'element' : atom.element
# }
# forcefield.registerAtomType(parameters)
# Create residue template.
template
=
ForceField
.
_TemplateData
(
template_name
)
for
atom
in
residue
.
atoms
():
#typename = '%s-%s-%s' % (template_name, residue.name, atom.name)
typename
=
'XXX'
atom_template
=
ForceField
.
_TemplateAtomData
(
atom
.
name
,
typename
,
atom
.
element
)
template
.
atoms
.
append
(
atom_template
)
...
...
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