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tsoc
openmm
Commits
eeb94849
Commit
eeb94849
authored
Nov 04, 2009
by
Mark Friedrichs
Browse files
Removed warnings if number of particles == 1
parent
1902a137
Changes
1
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2 deletions
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-2
openmmapi/src/GBVIForceImpl.cpp
openmmapi/src/GBVIForceImpl.cpp
+2
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openmmapi/src/GBVIForceImpl.cpp
View file @
eeb94849
...
...
@@ -56,7 +56,7 @@ void GBVIForceImpl::initialize(ContextImpl& context) {
// load 1-2 atom pairs along w/ bond distance using HarmonicBondForce & constraints
// numberOfBonds < 1, indicating they were not set by the user
if
(
numberOfBonds
<
1
){
if
(
numberOfBonds
<
1
&&
numberOfParticles
>
1
){
(
void
)
fprintf
(
stderr
,
"Warning: no covalent bonds set for GB/VI force!
\n
"
);
// getBondsFromForces( context );
// numberOfBonds = owner.getNumBonds();
...
...
@@ -163,7 +163,7 @@ void GBVIForceImpl::findScaledRadii( int numberOfParticles, const std::vector<st
owner
.
getParticleParameters
(
j
,
charge
,
radiusJ
,
gamma
);
if
(
bonded12
[
j
].
size
()
==
0
){
if
(
bonded12
[
j
].
size
()
==
0
&&
numberOfParticles
>
1
){
(
void
)
fprintf
(
stderr
,
"Warning GBVIForceImpl::findScaledRadii atom %d has no covalent bonds; using atomic radius=%.3f.
\n
"
,
j
,
radiusJ
);
scaledRadiusJ
=
radiusJ
;
// errors++;
...
...
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