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tsoc
openmm
Commits
9111cca0
Commit
9111cca0
authored
Feb 20, 2015
by
peastman
Browse files
Moved reference platform classes into OpenMM namespace
parent
8148f51d
Changes
73
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20 changed files
with
52 additions
and
34 deletions
+52
-34
platforms/reference/include/ReferenceCustomManyParticleIxn.h
platforms/reference/include/ReferenceCustomManyParticleIxn.h
+3
-1
platforms/reference/include/ReferenceCustomNonbondedIxn.h
platforms/reference/include/ReferenceCustomNonbondedIxn.h
+3
-1
platforms/reference/include/ReferenceCustomTorsionIxn.h
platforms/reference/include/ReferenceCustomTorsionIxn.h
+2
-2
platforms/reference/include/ReferenceDynamics.h
platforms/reference/include/ReferenceDynamics.h
+3
-2
platforms/reference/include/ReferenceForce.h
platforms/reference/include/ReferenceForce.h
+2
-2
platforms/reference/include/ReferenceHarmonicBondIxn.h
platforms/reference/include/ReferenceHarmonicBondIxn.h
+2
-2
platforms/reference/include/ReferenceKernels.h
platforms/reference/include/ReferenceKernels.h
+2
-2
platforms/reference/include/ReferenceLJCoulomb14.h
platforms/reference/include/ReferenceLJCoulomb14.h
+2
-2
platforms/reference/include/ReferenceLJCoulombIxn.h
platforms/reference/include/ReferenceLJCoulombIxn.h
+2
-2
platforms/reference/include/ReferenceLincsAlgorithm.h
platforms/reference/include/ReferenceLincsAlgorithm.h
+2
-2
platforms/reference/include/ReferenceMonteCarloBarostat.h
platforms/reference/include/ReferenceMonteCarloBarostat.h
+2
-2
platforms/reference/include/ReferencePME.h
platforms/reference/include/ReferencePME.h
+9
-0
platforms/reference/include/ReferencePairIxn.h
platforms/reference/include/ReferencePairIxn.h
+2
-2
platforms/reference/include/ReferenceProperDihedralBond.h
platforms/reference/include/ReferenceProperDihedralBond.h
+2
-2
platforms/reference/include/ReferenceRbDihedralBond.h
platforms/reference/include/ReferenceRbDihedralBond.h
+2
-2
platforms/reference/include/ReferenceStochasticDynamics.h
platforms/reference/include/ReferenceStochasticDynamics.h
+2
-2
platforms/reference/include/ReferenceVariableStochasticDynamics.h
...s/reference/include/ReferenceVariableStochasticDynamics.h
+2
-2
platforms/reference/include/ReferenceVariableVerletDynamics.h
...forms/reference/include/ReferenceVariableVerletDynamics.h
+2
-2
platforms/reference/include/ReferenceVerletDynamics.h
platforms/reference/include/ReferenceVerletDynamics.h
+2
-2
platforms/reference/include/ReferenceVirtualSites.h
platforms/reference/include/ReferenceVirtualSites.h
+4
-0
No files found.
platforms/reference/include/ReferenceCustomManyParticleIxn.h
View file @
9111cca0
...
@@ -33,7 +33,7 @@
...
@@ -33,7 +33,7 @@
#include <set>
#include <set>
#include <vector>
#include <vector>
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceCustomManyParticleIxn
{
class
ReferenceCustomManyParticleIxn
{
...
@@ -192,4 +192,6 @@ public:
...
@@ -192,4 +192,6 @@ public:
}
}
};
};
}
// namespace OpenMM
#endif // __ReferenceCustomManyParticleIxn_H__
#endif // __ReferenceCustomManyParticleIxn_H__
platforms/reference/include/ReferenceCustomNonbondedIxn.h
View file @
9111cca0
...
@@ -33,7 +33,7 @@
...
@@ -33,7 +33,7 @@
#include <utility>
#include <utility>
#include <vector>
#include <vector>
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceCustomNonbondedIxn
{
class
ReferenceCustomNonbondedIxn
{
...
@@ -161,4 +161,6 @@ class ReferenceCustomNonbondedIxn {
...
@@ -161,4 +161,6 @@ class ReferenceCustomNonbondedIxn {
};
};
}
// namespace OpenMM
#endif // __ReferenceCustomNonbondedxIxn_H__
#endif // __ReferenceCustomNonbondedxIxn_H__
platforms/reference/include/ReferenceCustomTorsionIxn.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceBondIxn.h"
#include "ReferenceBondIxn.h"
#include "lepton/CompiledExpression.h"
#include "lepton/CompiledExpression.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceCustomTorsionIxn
:
public
ReferenceBondIxn
{
class
ReferenceCustomTorsionIxn
:
public
ReferenceBondIxn
{
...
@@ -78,6 +78,6 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
...
@@ -78,6 +78,6 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // _ReferenceCustomTorsionIxn___
#endif // _ReferenceCustomTorsionIxn___
platforms/reference/include/ReferenceDynamics.h
View file @
9111cca0
...
@@ -31,7 +31,7 @@
...
@@ -31,7 +31,7 @@
#include <cstddef>
#include <cstddef>
#include <vector>
#include <vector>
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -173,6 +173,7 @@ class OPENMM_EXPORT ReferenceDynamics {
...
@@ -173,6 +173,7 @@ class OPENMM_EXPORT ReferenceDynamics {
void
setReferenceConstraintAlgorithm
(
ReferenceConstraintAlgorithm
*
referenceConstraint
);
void
setReferenceConstraintAlgorithm
(
ReferenceConstraintAlgorithm
*
referenceConstraint
);
};
};
// ---------------------------------------------------------------------------------------
}
// namespace OpenMM
#endif // __ReferenceDynamics_H__
#endif // __ReferenceDynamics_H__
platforms/reference/include/ReferenceForce.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "lepton/CompiledExpression.h"
#include "lepton/CompiledExpression.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/windowsExport.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceForce
{
class
OPENMM_EXPORT
ReferenceForce
{
...
@@ -126,6 +126,6 @@ class OPENMM_EXPORT ReferenceForce {
...
@@ -126,6 +126,6 @@ class OPENMM_EXPORT ReferenceForce {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceForce_H__
#endif // __ReferenceForce_H__
platforms/reference/include/ReferenceHarmonicBondIxn.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceBondIxn.h"
#include "ReferenceBondIxn.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceHarmonicBondIxn
:
public
ReferenceBondIxn
{
class
ReferenceHarmonicBondIxn
:
public
ReferenceBondIxn
{
...
@@ -70,6 +70,6 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
...
@@ -70,6 +70,6 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // _ReferenceHarmonicBondIxn___
#endif // _ReferenceHarmonicBondIxn___
platforms/reference/include/ReferenceKernels.h
View file @
9111cca0
...
@@ -39,6 +39,8 @@
...
@@ -39,6 +39,8 @@
#include "lepton/CompiledExpression.h"
#include "lepton/CompiledExpression.h"
#include "lepton/ExpressionProgram.h"
#include "lepton/ExpressionProgram.h"
namespace
OpenMM
{
class
CpuObc
;
class
CpuObc
;
class
CpuGBVI
;
class
CpuGBVI
;
class
ReferenceAndersenThermostat
;
class
ReferenceAndersenThermostat
;
...
@@ -54,8 +56,6 @@ class ReferenceVariableVerletDynamics;
...
@@ -54,8 +56,6 @@ class ReferenceVariableVerletDynamics;
class
ReferenceVerletDynamics
;
class
ReferenceVerletDynamics
;
class
ReferenceCustomDynamics
;
class
ReferenceCustomDynamics
;
namespace
OpenMM
{
/**
/**
* This kernel is invoked at the beginning and end of force and energy computations. It gives the
* This kernel is invoked at the beginning and end of force and energy computations. It gives the
* Platform a chance to clear buffers and do other initialization at the beginning, and to do any
* Platform a chance to clear buffers and do other initialization at the beginning, and to do any
...
...
platforms/reference/include/ReferenceLJCoulomb14.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "ReferenceBondIxn.h"
#include "ReferenceBondIxn.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/windowsExport.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceLJCoulomb14
:
public
ReferenceBondIxn
{
class
OPENMM_EXPORT
ReferenceLJCoulomb14
:
public
ReferenceBondIxn
{
...
@@ -68,6 +68,6 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {
...
@@ -68,6 +68,6 @@ class OPENMM_EXPORT ReferenceLJCoulomb14 : public ReferenceBondIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceLJCoulomb14_H__
#endif // __ReferenceLJCoulomb14_H__
platforms/reference/include/ReferenceLJCoulombIxn.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "ReferencePairIxn.h"
#include "ReferencePairIxn.h"
#include "ReferenceNeighborList.h"
#include "ReferenceNeighborList.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceLJCoulombIxn
{
class
ReferenceLJCoulombIxn
{
...
@@ -197,6 +197,6 @@ private:
...
@@ -197,6 +197,6 @@ private:
RealOpenMM
*
energyByAtom
,
RealOpenMM
*
totalEnergy
,
bool
includeDirect
,
bool
includeReciprocal
)
const
;
RealOpenMM
*
energyByAtom
,
RealOpenMM
*
totalEnergy
,
bool
includeDirect
,
bool
includeReciprocal
)
const
;
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceLJCoulombIxn_H__
#endif // __ReferenceLJCoulombIxn_H__
platforms/reference/include/ReferenceLincsAlgorithm.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "SimTKOpenMMRealType.h"
#include "SimTKOpenMMRealType.h"
#include <vector>
#include <vector>
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceLincsAlgorithm
:
public
ReferenceConstraintAlgorithm
{
class
ReferenceLincsAlgorithm
:
public
ReferenceConstraintAlgorithm
{
...
@@ -157,6 +157,6 @@ class ReferenceLincsAlgorithm : public ReferenceConstraintAlgorithm {
...
@@ -157,6 +157,6 @@ class ReferenceLincsAlgorithm : public ReferenceConstraintAlgorithm {
std
::
vector
<
OpenMM
::
RealVec
>&
velocities
,
std
::
vector
<
RealOpenMM
>&
inverseMasses
);
std
::
vector
<
OpenMM
::
RealVec
>&
velocities
,
std
::
vector
<
RealOpenMM
>&
inverseMasses
);
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceLincsAlgorithm_H__
#endif // __ReferenceLincsAlgorithm_H__
platforms/reference/include/ReferenceMonteCarloBarostat.h
View file @
9111cca0
...
@@ -29,7 +29,7 @@
...
@@ -29,7 +29,7 @@
#include <utility>
#include <utility>
#include <vector>
#include <vector>
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceMonteCarloBarostat
{
class
ReferenceMonteCarloBarostat
{
...
@@ -82,6 +82,6 @@ class ReferenceMonteCarloBarostat {
...
@@ -82,6 +82,6 @@ class ReferenceMonteCarloBarostat {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceMonteCarloBarostat_H__
#endif // __ReferenceMonteCarloBarostat_H__
platforms/reference/include/ReferencePME.h
View file @
9111cca0
...
@@ -29,10 +29,15 @@
...
@@ -29,10 +29,15 @@
* POSSIBILITY OF SUCH DAMAGE.
* POSSIBILITY OF SUCH DAMAGE.
*/
*/
#ifndef __ReferencePME_H__
#define __ReferencePME_H__
#include "SimTKOpenMMCommon.h"
#include "SimTKOpenMMCommon.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/windowsExport.h"
#include <vector>
#include <vector>
namespace
OpenMM
{
typedef
RealOpenMM
rvec
[
3
];
typedef
RealOpenMM
rvec
[
3
];
...
@@ -86,3 +91,7 @@ pme_exec(pme_t pme,
...
@@ -86,3 +91,7 @@ pme_exec(pme_t pme,
/* Release all memory in pme structure */
/* Release all memory in pme structure */
int
OPENMM_EXPORT
int
OPENMM_EXPORT
pme_destroy
(
pme_t
pme
);
pme_destroy
(
pme_t
pme
);
}
// namespace OpenMM
#endif // __ReferencePME_H__
\ No newline at end of file
platforms/reference/include/ReferencePairIxn.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "RealVec.h"
#include "RealVec.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/windowsExport.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferencePairIxn
{
class
OPENMM_EXPORT
ReferencePairIxn
{
...
@@ -74,6 +74,6 @@ class OPENMM_EXPORT ReferencePairIxn {
...
@@ -74,6 +74,6 @@ class OPENMM_EXPORT ReferencePairIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferencePairIxn_H__
#endif // __ReferencePairIxn_H__
platforms/reference/include/ReferenceProperDihedralBond.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceBondIxn.h"
#include "ReferenceBondIxn.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceProperDihedralBond
:
public
ReferenceBondIxn
{
class
OPENMM_EXPORT
ReferenceProperDihedralBond
:
public
ReferenceBondIxn
{
...
@@ -71,6 +71,6 @@ class OPENMM_EXPORT ReferenceProperDihedralBond : public ReferenceBondIxn {
...
@@ -71,6 +71,6 @@ class OPENMM_EXPORT ReferenceProperDihedralBond : public ReferenceBondIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceProperDihedralBond_H__
#endif // __ReferenceProperDihedralBond_H__
platforms/reference/include/ReferenceRbDihedralBond.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceBondIxn.h"
#include "ReferenceBondIxn.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceRbDihedralBond
:
public
ReferenceBondIxn
{
class
OPENMM_EXPORT
ReferenceRbDihedralBond
:
public
ReferenceBondIxn
{
...
@@ -69,6 +69,6 @@ class OPENMM_EXPORT ReferenceRbDihedralBond : public ReferenceBondIxn {
...
@@ -69,6 +69,6 @@ class OPENMM_EXPORT ReferenceRbDihedralBond : public ReferenceBondIxn {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceRbDihedralBond_H__
#endif // __ReferenceRbDihedralBond_H__
platforms/reference/include/ReferenceStochasticDynamics.h
View file @
9111cca0
...
@@ -28,7 +28,7 @@
...
@@ -28,7 +28,7 @@
#include "ReferenceDynamics.h"
#include "ReferenceDynamics.h"
#include "openmm/internal/windowsExport.h"
#include "openmm/internal/windowsExport.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceStochasticDynamics
:
public
ReferenceDynamics
{
class
OPENMM_EXPORT
ReferenceStochasticDynamics
:
public
ReferenceDynamics
{
...
@@ -120,6 +120,6 @@ class OPENMM_EXPORT ReferenceStochasticDynamics : public ReferenceDynamics {
...
@@ -120,6 +120,6 @@ class OPENMM_EXPORT ReferenceStochasticDynamics : public ReferenceDynamics {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceStochasticDynamics_H__
#endif // __ReferenceStochasticDynamics_H__
platforms/reference/include/ReferenceVariableStochasticDynamics.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceDynamics.h"
#include "ReferenceDynamics.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceVariableStochasticDynamics
:
public
ReferenceDynamics
{
class
ReferenceVariableStochasticDynamics
:
public
ReferenceDynamics
{
...
@@ -142,6 +142,6 @@ class ReferenceVariableStochasticDynamics : public ReferenceDynamics {
...
@@ -142,6 +142,6 @@ class ReferenceVariableStochasticDynamics : public ReferenceDynamics {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceVariableStochasticDynamics_H__
#endif // __ReferenceVariableStochasticDynamics_H__
platforms/reference/include/ReferenceVariableVerletDynamics.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceDynamics.h"
#include "ReferenceDynamics.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceVariableVerletDynamics
:
public
ReferenceDynamics
{
class
ReferenceVariableVerletDynamics
:
public
ReferenceDynamics
{
...
@@ -95,6 +95,6 @@ class ReferenceVariableVerletDynamics : public ReferenceDynamics {
...
@@ -95,6 +95,6 @@ class ReferenceVariableVerletDynamics : public ReferenceDynamics {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceVariableVerletDynamics_H__
#endif // __ReferenceVariableVerletDynamics_H__
platforms/reference/include/ReferenceVerletDynamics.h
View file @
9111cca0
...
@@ -27,7 +27,7 @@
...
@@ -27,7 +27,7 @@
#include "ReferenceDynamics.h"
#include "ReferenceDynamics.h"
// ---------------------------------------------------------------------------------------
namespace
OpenMM
{
class
ReferenceVerletDynamics
:
public
ReferenceDynamics
{
class
ReferenceVerletDynamics
:
public
ReferenceDynamics
{
...
@@ -77,6 +77,6 @@ class ReferenceVerletDynamics : public ReferenceDynamics {
...
@@ -77,6 +77,6 @@ class ReferenceVerletDynamics : public ReferenceDynamics {
};
};
//
---------------------------------------------------------------------------------------
}
//
namespace OpenMM
#endif // __ReferenceVerletDynamics_H__
#endif // __ReferenceVerletDynamics_H__
platforms/reference/include/ReferenceVirtualSites.h
View file @
9111cca0
...
@@ -36,6 +36,8 @@
...
@@ -36,6 +36,8 @@
#include "RealVec.h"
#include "RealVec.h"
#include <vector>
#include <vector>
namespace
OpenMM
{
class
OPENMM_EXPORT
ReferenceVirtualSites
{
class
OPENMM_EXPORT
ReferenceVirtualSites
{
public:
public:
/**
/**
...
@@ -48,4 +50,6 @@ public:
...
@@ -48,4 +50,6 @@ public:
static
void
distributeForces
(
const
OpenMM
::
System
&
system
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
atomCoordinates
,
std
::
vector
<
OpenMM
::
RealVec
>&
forces
);
static
void
distributeForces
(
const
OpenMM
::
System
&
system
,
const
std
::
vector
<
OpenMM
::
RealVec
>&
atomCoordinates
,
std
::
vector
<
OpenMM
::
RealVec
>&
forces
);
};
};
}
// namespace OpenMM
#endif // __ReferenceVirtualSites_H__
#endif // __ReferenceVirtualSites_H__
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