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tsoc
openmm
Commits
c24c619e
Unverified
Commit
c24c619e
authored
Nov 06, 2025
by
Peter Eastman
Committed by
GitHub
Nov 06, 2025
Browse files
Code cleanup (#5127)
parent
b1a5324c
Changes
80
Show whitespace changes
Inline
Side-by-side
Showing
20 changed files
with
28 additions
and
74 deletions
+28
-74
openmmapi/src/CustomCPPForceImpl.cpp
openmmapi/src/CustomCPPForceImpl.cpp
+1
-3
openmmapi/src/CustomCVForceImpl.cpp
openmmapi/src/CustomCVForceImpl.cpp
+1
-3
openmmapi/src/CustomCentroidBondForceImpl.cpp
openmmapi/src/CustomCentroidBondForceImpl.cpp
+1
-3
openmmapi/src/CustomCompoundBondForceImpl.cpp
openmmapi/src/CustomCompoundBondForceImpl.cpp
+1
-3
openmmapi/src/CustomExternalForceImpl.cpp
openmmapi/src/CustomExternalForceImpl.cpp
+1
-3
openmmapi/src/CustomGBForceImpl.cpp
openmmapi/src/CustomGBForceImpl.cpp
+1
-3
openmmapi/src/CustomHbondForceImpl.cpp
openmmapi/src/CustomHbondForceImpl.cpp
+1
-3
openmmapi/src/CustomIntegrator.cpp
openmmapi/src/CustomIntegrator.cpp
+1
-3
openmmapi/src/CustomManyParticleForceImpl.cpp
openmmapi/src/CustomManyParticleForceImpl.cpp
+1
-3
openmmapi/src/CustomNonbondedForceImpl.cpp
openmmapi/src/CustomNonbondedForceImpl.cpp
+1
-3
openmmapi/src/CustomTorsionForceImpl.cpp
openmmapi/src/CustomTorsionForceImpl.cpp
+1
-3
openmmapi/src/DPDIntegrator.cpp
openmmapi/src/DPDIntegrator.cpp
+1
-3
openmmapi/src/GBSAOBCForceImpl.cpp
openmmapi/src/GBSAOBCForceImpl.cpp
+1
-3
openmmapi/src/GayBerneForceImpl.cpp
openmmapi/src/GayBerneForceImpl.cpp
+1
-3
openmmapi/src/HarmonicAngleForceImpl.cpp
openmmapi/src/HarmonicAngleForceImpl.cpp
+1
-3
openmmapi/src/HarmonicBondForceImpl.cpp
openmmapi/src/HarmonicBondForceImpl.cpp
+1
-3
openmmapi/src/LangevinMiddleIntegrator.cpp
openmmapi/src/LangevinMiddleIntegrator.cpp
+1
-3
openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp
openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp
+5
-9
openmmapi/src/MonteCarloBarostatImpl.cpp
openmmapi/src/MonteCarloBarostatImpl.cpp
+3
-7
openmmapi/src/MonteCarloFlexibleBarostatImpl.cpp
openmmapi/src/MonteCarloFlexibleBarostatImpl.cpp
+3
-7
No files found.
openmmapi/src/CustomCPPForceImpl.cpp
View file @
c24c619e
...
...
@@ -50,7 +50,5 @@ double CustomCPPForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includ
}
vector
<
string
>
CustomCPPForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomCPPForceKernel
::
Name
());
return
names
;
return
{
CalcCustomCPPForceKernel
::
Name
()};
}
openmmapi/src/CustomCVForceImpl.cpp
View file @
c24c619e
...
...
@@ -85,9 +85,7 @@ double CustomCVForceImpl::calcForcesAndEnergy(ContextImpl& context, bool include
}
vector
<
string
>
CustomCVForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomCVForceKernel
::
Name
());
return
names
;
return
{
CalcCustomCVForceKernel
::
Name
()};
}
vector
<
pair
<
int
,
int
>
>
CustomCVForceImpl
::
getBondedParticles
()
const
{
...
...
openmmapi/src/CustomCentroidBondForceImpl.cpp
View file @
c24c619e
...
...
@@ -125,9 +125,7 @@ double CustomCentroidBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bo
}
vector
<
string
>
CustomCentroidBondForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomCentroidBondForceKernel
::
Name
());
return
names
;
return
{
CalcCustomCentroidBondForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomCentroidBondForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomCompoundBondForceImpl.cpp
View file @
c24c619e
...
...
@@ -111,9 +111,7 @@ double CustomCompoundBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bo
}
vector
<
string
>
CustomCompoundBondForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomCompoundBondForceKernel
::
Name
());
return
names
;
return
{
CalcCustomCompoundBondForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomCompoundBondForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomExternalForceImpl.cpp
View file @
c24c619e
...
...
@@ -82,9 +82,7 @@ double CustomExternalForceImpl::calcForcesAndEnergy(ContextImpl& context, bool i
}
vector
<
string
>
CustomExternalForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomExternalForceKernel
::
Name
());
return
names
;
return
{
CalcCustomExternalForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomExternalForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomGBForceImpl.cpp
View file @
c24c619e
...
...
@@ -112,9 +112,7 @@ double CustomGBForceImpl::calcForcesAndEnergy(ContextImpl& context, bool include
}
vector
<
string
>
CustomGBForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomGBForceKernel
::
Name
());
return
names
;
return
{
CalcCustomGBForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomGBForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomHbondForceImpl.cpp
View file @
c24c619e
...
...
@@ -185,9 +185,7 @@ double CustomHbondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool incl
}
vector
<
string
>
CustomHbondForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomHbondForceKernel
::
Name
());
return
names
;
return
{
CalcCustomHbondForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomHbondForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomIntegrator.cpp
View file @
c24c619e
...
...
@@ -98,9 +98,7 @@ void CustomIntegrator::stateChanged(State::DataType changed) {
}
vector
<
string
>
CustomIntegrator
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
IntegrateCustomStepKernel
::
Name
());
return
names
;
return
{
IntegrateCustomStepKernel
::
Name
()};
}
double
CustomIntegrator
::
computeKineticEnergy
()
{
...
...
openmmapi/src/CustomManyParticleForceImpl.cpp
View file @
c24c619e
...
...
@@ -141,9 +141,7 @@ double CustomManyParticleForceImpl::calcForcesAndEnergy(ContextImpl& context, bo
}
vector
<
string
>
CustomManyParticleForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomManyParticleForceKernel
::
Name
());
return
names
;
return
{
CalcCustomManyParticleForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomManyParticleForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomNonbondedForceImpl.cpp
View file @
c24c619e
...
...
@@ -145,9 +145,7 @@ double CustomNonbondedForceImpl::calcForcesAndEnergy(ContextImpl& context, bool
}
vector
<
string
>
CustomNonbondedForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomNonbondedForceKernel
::
Name
());
return
names
;
return
{
CalcCustomNonbondedForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomNonbondedForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomTorsionForceImpl.cpp
View file @
c24c619e
...
...
@@ -84,9 +84,7 @@ double CustomTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool in
}
vector
<
string
>
CustomTorsionForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomTorsionForceKernel
::
Name
());
return
names
;
return
{
CalcCustomTorsionForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomTorsionForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/DPDIntegrator.cpp
View file @
c24c619e
...
...
@@ -114,9 +114,7 @@ void DPDIntegrator::cleanup() {
}
vector
<
string
>
DPDIntegrator
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
IntegrateDPDStepKernel
::
Name
());
return
names
;
return
{
IntegrateDPDStepKernel
::
Name
()};
}
double
DPDIntegrator
::
computeKineticEnergy
()
{
...
...
openmmapi/src/GBSAOBCForceImpl.cpp
View file @
c24c619e
...
...
@@ -70,9 +70,7 @@ double GBSAOBCForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeF
}
std
::
vector
<
std
::
string
>
GBSAOBCForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcGBSAOBCForceKernel
::
Name
());
return
names
;
return
{
CalcGBSAOBCForceKernel
::
Name
()};
}
void
GBSAOBCForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
...
...
openmmapi/src/GayBerneForceImpl.cpp
View file @
c24c619e
...
...
@@ -127,9 +127,7 @@ double GayBerneForceImpl::calcForcesAndEnergy(ContextImpl& context, bool include
}
std
::
vector
<
std
::
string
>
GayBerneForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcGayBerneForceKernel
::
Name
());
return
names
;
return
{
CalcGayBerneForceKernel
::
Name
()};
}
void
GayBerneForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
...
...
openmmapi/src/HarmonicAngleForceImpl.cpp
View file @
c24c619e
...
...
@@ -75,9 +75,7 @@ double HarmonicAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool in
}
std
::
vector
<
std
::
string
>
HarmonicAngleForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcHarmonicAngleForceKernel
::
Name
());
return
names
;
return
{
CalcHarmonicAngleForceKernel
::
Name
()};
}
void
HarmonicAngleForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
,
int
firstAngle
,
int
lastAngle
)
{
...
...
openmmapi/src/HarmonicBondForceImpl.cpp
View file @
c24c619e
...
...
@@ -71,9 +71,7 @@ double HarmonicBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool inc
}
std
::
vector
<
std
::
string
>
HarmonicBondForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcHarmonicBondForceKernel
::
Name
());
return
names
;
return
{
CalcHarmonicBondForceKernel
::
Name
()};
}
vector
<
pair
<
int
,
int
>
>
HarmonicBondForceImpl
::
getBondedParticles
()
const
{
...
...
openmmapi/src/LangevinMiddleIntegrator.cpp
View file @
c24c619e
...
...
@@ -72,9 +72,7 @@ void LangevinMiddleIntegrator::cleanup() {
}
vector
<
string
>
LangevinMiddleIntegrator
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
IntegrateLangevinMiddleStepKernel
::
Name
());
return
names
;
return
{
IntegrateLangevinMiddleStepKernel
::
Name
()};
}
double
LangevinMiddleIntegrator
::
computeKineticEnergy
()
{
...
...
openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp
View file @
c24c619e
...
...
@@ -142,18 +142,14 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context,
}
map
<
string
,
double
>
MonteCarloAnisotropicBarostatImpl
::
getDefaultParameters
()
{
map
<
string
,
double
>
parameters
;
parameters
[
MonteCarloAnisotropicBarostat
::
PressureX
()]
=
getOwner
().
getDefaultPressure
()[
0
];
parameters
[
MonteCarloAnisotropicBarostat
::
PressureY
()]
=
getOwner
().
getDefaultPressure
()[
1
];
parameters
[
MonteCarloAnisotropicBarostat
::
PressureZ
()]
=
getOwner
().
getDefaultPressure
()[
2
];
parameters
[
MonteCarloAnisotropicBarostat
::
Temperature
()]
=
getOwner
().
getDefaultTemperature
();
return
parameters
;
return
{{
MonteCarloAnisotropicBarostat
::
PressureX
(),
getOwner
().
getDefaultPressure
()[
0
]},
{
MonteCarloAnisotropicBarostat
::
PressureY
(),
getOwner
().
getDefaultPressure
()[
1
]},
{
MonteCarloAnisotropicBarostat
::
PressureZ
(),
getOwner
().
getDefaultPressure
()[
2
]},
{
MonteCarloAnisotropicBarostat
::
Temperature
(),
getOwner
().
getDefaultTemperature
()}};
}
vector
<
string
>
MonteCarloAnisotropicBarostatImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
ApplyMonteCarloBarostatKernel
::
Name
());
return
names
;
return
{
ApplyMonteCarloBarostatKernel
::
Name
()};
}
Vec3
MonteCarloAnisotropicBarostatImpl
::
computeCurrentPressure
(
ContextImpl
&
context
)
{
...
...
openmmapi/src/MonteCarloBarostatImpl.cpp
View file @
c24c619e
...
...
@@ -112,16 +112,12 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context, bool& forc
}
map
<
string
,
double
>
MonteCarloBarostatImpl
::
getDefaultParameters
()
{
map
<
string
,
double
>
parameters
;
parameters
[
MonteCarloBarostat
::
Pressure
()]
=
getOwner
().
getDefaultPressure
();
parameters
[
MonteCarloBarostat
::
Temperature
()]
=
getOwner
().
getDefaultTemperature
();
return
parameters
;
return
{{
MonteCarloBarostat
::
Pressure
(),
getOwner
().
getDefaultPressure
()},
{
MonteCarloBarostat
::
Temperature
(),
getOwner
().
getDefaultTemperature
()}};
}
vector
<
string
>
MonteCarloBarostatImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
ApplyMonteCarloBarostatKernel
::
Name
());
return
names
;
return
{
ApplyMonteCarloBarostatKernel
::
Name
()};
}
double
MonteCarloBarostatImpl
::
computeCurrentPressure
(
ContextImpl
&
context
)
{
...
...
openmmapi/src/MonteCarloFlexibleBarostatImpl.cpp
View file @
c24c619e
...
...
@@ -138,16 +138,12 @@ void MonteCarloFlexibleBarostatImpl::updateContextState(ContextImpl& context, bo
}
map
<
string
,
double
>
MonteCarloFlexibleBarostatImpl
::
getDefaultParameters
()
{
map
<
string
,
double
>
parameters
;
parameters
[
MonteCarloFlexibleBarostat
::
Pressure
()]
=
getOwner
().
getDefaultPressure
();
parameters
[
MonteCarloFlexibleBarostat
::
Temperature
()]
=
getOwner
().
getDefaultTemperature
();
return
parameters
;
return
{{
MonteCarloFlexibleBarostat
::
Pressure
(),
getOwner
().
getDefaultPressure
()},
{
MonteCarloFlexibleBarostat
::
Temperature
(),
getOwner
().
getDefaultTemperature
()}};
}
vector
<
string
>
MonteCarloFlexibleBarostatImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
ApplyMonteCarloBarostatKernel
::
Name
());
return
names
;
return
{
ApplyMonteCarloBarostatKernel
::
Name
()};
}
void
MonteCarloFlexibleBarostatImpl
::
computeCurrentPressure
(
ContextImpl
&
context
,
vector
<
double
>&
pressure
)
{
...
...
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