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tsoc
openmm
Commits
6b4d27e9
Commit
6b4d27e9
authored
Mar 07, 2018
by
Sunhwan Jo
Browse files
use NotImplementedError for raising exception
parent
2b2c98c0
Changes
3
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3 changed files
with
6 additions
and
6 deletions
+6
-6
wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
+3
-3
wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
+2
-2
wrappers/python/simtk/openmm/app/internal/charmm/topologyobjects.py
...ython/simtk/openmm/app/internal/charmm/topologyobjects.py
+1
-1
No files found.
wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
6b4d27e9
...
@@ -342,9 +342,9 @@ class CharmmPsfFile(object):
...
@@ -342,9 +342,9 @@ class CharmmPsfFile(object):
# We have a CHARMM PSF file; now do NUMLP/NUMLPH sections
# We have a CHARMM PSF file; now do NUMLP/NUMLPH sections
numlp
,
numlph
=
psfsections
[
'NUMLP NUMLPH'
][
0
]
numlp
,
numlph
=
psfsections
[
'NUMLP NUMLPH'
][
0
]
if
numlp
!=
0
or
numlph
!=
0
:
if
numlp
!=
0
or
numlph
!=
0
:
raise
NotImplemented
(
'Cannot currently handle PSFs with lone '
raise
NotImplemented
Error
(
'Cannot currently handle PSFs with lone '
'pairs defined in the NUMLP/NUMLPH '
'pairs defined in the NUMLP/NUMLPH '
'section.'
)
'section.'
)
# Now do the CMAPs
# Now do the CMAPs
ncrterm
=
conv
(
psfsections
[
'NCRTERM'
][
0
],
int
,
'Number of cross-terms'
)
ncrterm
=
conv
(
psfsections
[
'NCRTERM'
][
0
],
int
,
'Number of cross-terms'
)
holder
=
psfsections
[
'NCRTERM'
][
1
]
holder
=
psfsections
[
'NCRTERM'
][
1
]
...
...
wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
6b4d27e9
...
@@ -890,7 +890,7 @@ class GromacsTopFile(object):
...
@@ -890,7 +890,7 @@ class GromacsTopFile(object):
if
has_nbfix_terms
:
if
has_nbfix_terms
:
if
self
.
_defaults
[
1
]
!=
'2'
:
if
self
.
_defaults
[
1
]
!=
'2'
:
raise
NotImplemented
(
'NBFIX terms with LB combination rule is not yet supported'
)
raise
NotImplemented
Error
(
'NBFIX terms with LB combination rule is not yet supported'
)
nb
.
addParticle
(
q
,
1.0
,
0.0
)
nb
.
addParticle
(
q
,
1.0
,
0.0
)
atom_charges
.
append
(
q
)
atom_charges
.
append
(
q
)
else
:
else
:
...
@@ -1054,7 +1054,7 @@ class GromacsTopFile(object):
...
@@ -1054,7 +1054,7 @@ class GromacsTopFile(object):
if
has_nbfix_terms
:
if
has_nbfix_terms
:
if
self
.
_defaults
[
1
]
!=
'2'
:
if
self
.
_defaults
[
1
]
!=
'2'
:
raise
NotImplemented
(
'NBFIX terms with LB combination rule is not yet supported'
)
raise
NotImplemented
Error
(
'NBFIX terms with LB combination rule is not yet supported'
)
atom_nbfix_types
=
set
([])
atom_nbfix_types
=
set
([])
for
pair
in
self
.
_nonbondTypes
:
for
pair
in
self
.
_nonbondTypes
:
...
...
wrappers/python/simtk/openmm/app/internal/charmm/topologyobjects.py
View file @
6b4d27e9
...
@@ -531,7 +531,7 @@ class ResidueList(list):
...
@@ -531,7 +531,7 @@ class ResidueList(list):
return
atom
return
atom
def
append
(
self
,
thing
):
def
append
(
self
,
thing
):
raise
NotImplemented
(
'Use "add_atom" to build a residue list'
)
raise
NotImplemented
Error
(
'Use "add_atom" to build a residue list'
)
extend
=
append
extend
=
append
...
...
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