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tsoc
openmm
Commits
454eda76
Commit
454eda76
authored
Jan 14, 2016
by
Saurabh Belsare
Browse files
Added required headers. Still need to actually implement the functions
parent
ad966d1c
Changes
5
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5 changed files
with
56 additions
and
51 deletions
+56
-51
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
...ns/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
+7
-9
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
+13
-12
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
...nmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
+4
-6
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
+25
-21
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
+7
-3
No files found.
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @
454eda76
...
@@ -316,15 +316,6 @@ public:
...
@@ -316,15 +316,6 @@ public:
* This can be overridden by explicitly setting an alpha parameter and grid dimensions to use.
* This can be overridden by explicitly setting an alpha parameter and grid dimensions to use.
*/
*/
void
setEwaldErrorTolerance
(
double
tol
);
void
setEwaldErrorTolerance
(
double
tol
);
/**
* Get the induced dipole moments of all particles.
*
* @param context the Context for which to get the induced dipoles
* @param[out] dipoles the induced dipole moment of particle i is stored into the i'th element
*/
void
getInducedDipoles
(
Context
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
/**
/**
* Get the fixed dipole moments of all particles in the global reference frame.
* Get the fixed dipole moments of all particles in the global reference frame.
*
*
...
@@ -332,6 +323,13 @@ public:
...
@@ -332,6 +323,13 @@ public:
* @param[out] dipoles the fixed dipole moment of particle i is stored into the i'th element
* @param[out] dipoles the fixed dipole moment of particle i is stored into the i'th element
*/
*/
void
getLabFramePermanentDipoles
(
Context
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
void
getLabFramePermanentDipoles
(
Context
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
/**
* Get the induced dipole moments of all particles.
*
* @param context the Context for which to get the induced dipoles
* @param[out] dipoles the induced dipole moment of particle i is stored into the i'th element
*/
void
getInducedDipoles
(
Context
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
/**
/**
* Get the electrostatic potential.
* Get the electrostatic potential.
...
...
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
View file @
454eda76
...
@@ -348,6 +348,7 @@ public:
...
@@ -348,6 +348,7 @@ public:
*/
*/
virtual
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
)
=
0
;
virtual
double
execute
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
)
=
0
;
virtual
void
getLabFramePermanentDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
)
=
0
;
virtual
void
getInducedDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
)
=
0
;
virtual
void
getInducedDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
)
=
0
;
virtual
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
virtual
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
...
...
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
View file @
454eda76
...
@@ -81,10 +81,8 @@ public:
...
@@ -81,10 +81,8 @@ public:
* @param covalentDegree covalent degrees for the CovalentEnd lists
* @param covalentDegree covalent degrees for the CovalentEnd lists
*/
*/
static
void
getCovalentDegree
(
const
AmoebaMultipoleForce
&
force
,
std
::
vector
<
int
>&
covalentDegree
);
static
void
getCovalentDegree
(
const
AmoebaMultipoleForce
&
force
,
std
::
vector
<
int
>&
covalentDegree
);
void
getInducedDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
void
getLabFramePermanentDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
void
getLabFramePermanentDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
void
getInducedDipoles
(
ContextImpl
&
context
,
std
::
vector
<
Vec3
>&
dipoles
);
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
std
::
vector
<
double
>&
outputElectrostaticPotential
);
std
::
vector
<
double
>&
outputElectrostaticPotential
);
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @
454eda76
...
@@ -230,8 +230,12 @@ void AmoebaMultipoleForce::getCovalentMaps(int index, std::vector< std::vector<i
...
@@ -230,8 +230,12 @@ void AmoebaMultipoleForce::getCovalentMaps(int index, std::vector< std::vector<i
}
}
}
}
void
AmoebaMultipoleForce
::
getInducedDipoles
(
Context
&
context
,
vector
<
Vec3
>&
dipoles
)
{
void
AmoebaMultipoleForce
::
getLabFramePermanentDipoles
(
Context
&
context
,
vector
<
Vec3
>&
dipoles
)
{
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getInducedDipoles
(
getContextImpl
(
context
),
dipoles
);
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getLabFramePermanentDipoles
(
getContextImpl
(
context
),
dipoles
);
}
void
AmoebaMultipoleForce
::
getLabFramePermanentDipoles
(
Context
&
context
,
vector
<
Vec3
>&
dipoles
)
{
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getLabFramePermanentDipoles
(
getContextImpl
(
context
),
dipoles
);
}
}
void
AmoebaMultipoleForce
::
getElectrostaticPotential
(
const
std
::
vector
<
Vec3
>&
inputGrid
,
Context
&
context
,
std
::
vector
<
double
>&
outputElectrostaticPotential
)
{
void
AmoebaMultipoleForce
::
getElectrostaticPotential
(
const
std
::
vector
<
Vec3
>&
inputGrid
,
Context
&
context
,
std
::
vector
<
double
>&
outputElectrostaticPotential
)
{
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @
454eda76
...
@@ -183,6 +183,10 @@ void AmoebaMultipoleForceImpl::getCovalentDegree(const AmoebaMultipoleForce& for
...
@@ -183,6 +183,10 @@ void AmoebaMultipoleForceImpl::getCovalentDegree(const AmoebaMultipoleForce& for
return
;
return
;
}
}
void
AmoebaMultipoleForceImpl
::
getLabFramePermanentDipoles
(
ContextImpl
&
context
,
vector
<
Vec3
>&
dipoles
)
{
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getLabFramePermanentDipoles
(
context
,
dipoles
);
}
void
AmoebaMultipoleForceImpl
::
getInducedDipoles
(
ContextImpl
&
context
,
vector
<
Vec3
>&
dipoles
)
{
void
AmoebaMultipoleForceImpl
::
getInducedDipoles
(
ContextImpl
&
context
,
vector
<
Vec3
>&
dipoles
)
{
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getInducedDipoles
(
context
,
dipoles
);
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getInducedDipoles
(
context
,
dipoles
);
}
}
...
...
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