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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
Hide whitespace changes
Inline
Side-by-side
Showing
20 changed files
with
22 additions
and
40 deletions
+22
-40
openmmapi/include/openmm/internal/CMAPTorsionForceImpl.h
openmmapi/include/openmm/internal/CMAPTorsionForceImpl.h
+1
-1
openmmapi/include/openmm/internal/CMMotionRemoverImpl.h
openmmapi/include/openmm/internal/CMMotionRemoverImpl.h
+1
-1
openmmapi/include/openmm/internal/ConstantPotentialForceImpl.h
...mapi/include/openmm/internal/ConstantPotentialForceImpl.h
+1
-1
openmmapi/include/openmm/internal/GBSAOBCForceImpl.h
openmmapi/include/openmm/internal/GBSAOBCForceImpl.h
+1
-1
openmmapi/include/openmm/internal/GayBerneForceImpl.h
openmmapi/include/openmm/internal/GayBerneForceImpl.h
+1
-1
openmmapi/include/openmm/internal/HarmonicAngleForceImpl.h
openmmapi/include/openmm/internal/HarmonicAngleForceImpl.h
+1
-1
openmmapi/include/openmm/internal/HarmonicBondForceImpl.h
openmmapi/include/openmm/internal/HarmonicBondForceImpl.h
+1
-1
openmmapi/include/openmm/internal/OrientationRestraintForceImpl.h
...i/include/openmm/internal/OrientationRestraintForceImpl.h
+1
-1
openmmapi/include/openmm/internal/PeriodicTorsionForceImpl.h
openmmapi/include/openmm/internal/PeriodicTorsionForceImpl.h
+1
-1
openmmapi/include/openmm/internal/RBTorsionForceImpl.h
openmmapi/include/openmm/internal/RBTorsionForceImpl.h
+1
-1
openmmapi/include/openmm/internal/RGForceImpl.h
openmmapi/include/openmm/internal/RGForceImpl.h
+1
-1
openmmapi/include/openmm/internal/RMSDForceImpl.h
openmmapi/include/openmm/internal/RMSDForceImpl.h
+1
-1
openmmapi/src/ATMForceImpl.cpp
openmmapi/src/ATMForceImpl.cpp
+1
-3
openmmapi/src/AndersenThermostatImpl.cpp
openmmapi/src/AndersenThermostatImpl.cpp
+3
-7
openmmapi/src/BrownianIntegrator.cpp
openmmapi/src/BrownianIntegrator.cpp
+1
-3
openmmapi/src/CMAPTorsionForceImpl.cpp
openmmapi/src/CMAPTorsionForceImpl.cpp
+1
-3
openmmapi/src/CMMotionRemoverImpl.cpp
openmmapi/src/CMMotionRemoverImpl.cpp
+1
-3
openmmapi/src/ConstantPotentialForceImpl.cpp
openmmapi/src/ConstantPotentialForceImpl.cpp
+1
-3
openmmapi/src/CustomAngleForceImpl.cpp
openmmapi/src/CustomAngleForceImpl.cpp
+1
-3
openmmapi/src/CustomBondForceImpl.cpp
openmmapi/src/CustomBondForceImpl.cpp
+1
-3
No files found.
openmmapi/include/openmm/internal/CMAPTorsionForceImpl.h
View file @
c24c619e
...
...
@@ -55,7 +55,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/include/openmm/internal/CMMotionRemoverImpl.h
View file @
c24c619e
...
...
@@ -53,7 +53,7 @@ public:
return
0.0
;
}
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force doesn't define any parameters.
return
{}
;
// This force doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
private:
...
...
openmmapi/include/openmm/internal/ConstantPotentialForceImpl.h
View file @
c24c619e
...
...
@@ -58,7 +58,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
,
int
firstParticle
,
int
lastParticle
,
int
firstException
,
int
lastException
,
int
firstElectrode
,
int
lastElectrode
);
...
...
openmmapi/include/openmm/internal/GBSAOBCForceImpl.h
View file @
c24c619e
...
...
@@ -53,7 +53,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/include/openmm/internal/GayBerneForceImpl.h
View file @
c24c619e
...
...
@@ -58,7 +58,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/include/openmm/internal/HarmonicAngleForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
,
int
firstAngle
,
int
lastAngle
);
...
...
openmmapi/include/openmm/internal/HarmonicBondForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
std
::
vector
<
std
::
pair
<
int
,
int
>
>
getBondedParticles
()
const
;
...
...
openmmapi/include/openmm/internal/OrientationRestraintForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force doesn't define any parameters.
return
{}
;
// This force doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/include/openmm/internal/PeriodicTorsionForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
,
int
firstTorsion
,
int
lastTorsion
);
...
...
openmmapi/include/openmm/internal/RBTorsionForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force field doesn't define any parameters.
return
{}
;
// This force field doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/include/openmm/internal/RGForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force doesn't define any parameters.
return
{}
;
// This force doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
private:
...
...
openmmapi/include/openmm/internal/RMSDForceImpl.h
View file @
c24c619e
...
...
@@ -56,7 +56,7 @@ public:
}
double
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
);
std
::
map
<
std
::
string
,
double
>
getDefaultParameters
()
{
return
std
::
map
<
std
::
string
,
double
>
()
;
// This force doesn't define any parameters.
return
{}
;
// This force doesn't define any parameters.
}
std
::
vector
<
std
::
string
>
getKernelNames
();
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
openmmapi/src/ATMForceImpl.cpp
View file @
c24c619e
...
...
@@ -178,9 +178,7 @@ std::map<std::string, double> ATMForceImpl::getDefaultParameters() {
}
std
::
vector
<
std
::
string
>
ATMForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcATMForceKernel
::
Name
());
return
names
;
return
{
CalcATMForceKernel
::
Name
()};
}
vector
<
pair
<
int
,
int
>
>
ATMForceImpl
::
getBondedParticles
()
const
{
...
...
openmmapi/src/AndersenThermostatImpl.cpp
View file @
c24c619e
...
...
@@ -55,16 +55,12 @@ void AndersenThermostatImpl::updateContextState(ContextImpl& context, bool& forc
}
std
::
map
<
std
::
string
,
double
>
AndersenThermostatImpl
::
getDefaultParameters
()
{
std
::
map
<
std
::
string
,
double
>
parameters
;
parameters
[
AndersenThermostat
::
Temperature
()]
=
getOwner
().
getDefaultTemperature
();
parameters
[
AndersenThermostat
::
CollisionFrequency
()]
=
getOwner
().
getDefaultCollisionFrequency
();
return
parameters
;
return
{{
AndersenThermostat
::
Temperature
(),
getOwner
().
getDefaultTemperature
()},
{
AndersenThermostat
::
CollisionFrequency
(),
getOwner
().
getDefaultCollisionFrequency
()}};
}
std
::
vector
<
std
::
string
>
AndersenThermostatImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
ApplyAndersenThermostatKernel
::
Name
());
return
names
;
return
{
ApplyAndersenThermostatKernel
::
Name
()};
}
vector
<
vector
<
int
>
>
AndersenThermostatImpl
::
calcParticleGroups
(
const
System
&
system
)
{
...
...
openmmapi/src/BrownianIntegrator.cpp
View file @
c24c619e
...
...
@@ -72,9 +72,7 @@ void BrownianIntegrator::cleanup() {
}
vector
<
string
>
BrownianIntegrator
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
IntegrateBrownianStepKernel
::
Name
());
return
names
;
return
{
IntegrateBrownianStepKernel
::
Name
()};
}
double
BrownianIntegrator
::
computeKineticEnergy
()
{
...
...
openmmapi/src/CMAPTorsionForceImpl.cpp
View file @
c24c619e
...
...
@@ -78,9 +78,7 @@ double CMAPTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool incl
}
vector
<
string
>
CMAPTorsionForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCMAPTorsionForceKernel
::
Name
());
return
names
;
return
{
CalcCMAPTorsionForceKernel
::
Name
()};
}
void
CMAPTorsionForceImpl
::
calcMapDerivatives
(
int
size
,
const
vector
<
double
>&
energy
,
vector
<
vector
<
double
>
>&
c
)
{
...
...
openmmapi/src/CMMotionRemoverImpl.cpp
View file @
c24c619e
...
...
@@ -51,7 +51,5 @@ void CMMotionRemoverImpl::updateContextState(ContextImpl& context, bool& forcesI
}
std
::
vector
<
std
::
string
>
CMMotionRemoverImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
RemoveCMMotionKernel
::
Name
());
return
names
;
return
{
RemoveCMMotionKernel
::
Name
()};
}
openmmapi/src/ConstantPotentialForceImpl.cpp
View file @
c24c619e
...
...
@@ -168,9 +168,7 @@ double ConstantPotentialForceImpl::calcForcesAndEnergy(ContextImpl& context, boo
}
std
::
vector
<
std
::
string
>
ConstantPotentialForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
names
;
names
.
push_back
(
CalcConstantPotentialForceKernel
::
Name
());
return
names
;
return
{
CalcConstantPotentialForceKernel
::
Name
()};
}
void
ConstantPotentialForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
,
int
firstParticle
,
int
lastParticle
,
int
firstException
,
int
lastException
,
int
firstElectrode
,
int
lastElectrode
)
{
...
...
openmmapi/src/CustomAngleForceImpl.cpp
View file @
c24c619e
...
...
@@ -83,9 +83,7 @@ double CustomAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool incl
}
vector
<
string
>
CustomAngleForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomAngleForceKernel
::
Name
());
return
names
;
return
{
CalcCustomAngleForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomAngleForceImpl
::
getDefaultParameters
()
{
...
...
openmmapi/src/CustomBondForceImpl.cpp
View file @
c24c619e
...
...
@@ -84,9 +84,7 @@ double CustomBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool inclu
}
vector
<
string
>
CustomBondForceImpl
::
getKernelNames
()
{
vector
<
string
>
names
;
names
.
push_back
(
CalcCustomBondForceKernel
::
Name
());
return
names
;
return
{
CalcCustomBondForceKernel
::
Name
()};
}
map
<
string
,
double
>
CustomBondForceImpl
::
getDefaultParameters
()
{
...
...
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