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tsoc
openmm
Commits
84c9bcdb
Commit
84c9bcdb
authored
Mar 06, 2015
by
peastman
Browse files
Cleanup and simplification to reference AMOEBA multipole force
parent
f816d961
Changes
2
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81 additions
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324 deletions
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-324
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
+81
-282
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
...erence/src/SimTKReference/AmoebaReferenceMultipoleForce.h
+0
-42
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
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84c9bcdb
...
...
@@ -1361,8 +1361,6 @@ private:
std
::
vector
<
RealOpenMM
>
_phid
;
std
::
vector
<
RealOpenMM
>
_phip
;
std
::
vector
<
RealOpenMM
>
_phidp
;
std
::
vector
<
int
>
_pmeAtomRange
;
std
::
vector
<
int2
>
_pmeAtomGridIndex
;
std
::
vector
<
RealOpenMM4
>
_pmeBsplineTheta
;
std
::
vector
<
RealOpenMM4
>
_pmeBsplineDtheta
;
...
...
@@ -1439,31 +1437,6 @@ private:
*/
void
computeAmoebaBsplines
(
const
std
::
vector
<
MultipoleParticleData
>&
particleData
);
/**
* For each grid point, find the range of sorted atoms associated with that point.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void
findAmoebaAtomRangeForGrid
(
const
vector
<
MultipoleParticleData
>&
particleData
);
/**
* Get grid point given grid index.
*
* @param gridIndex input grid index
* @param gridPoint output grid point
*/
void
getGridPointGivenGridIndex
(
int
gridIndex
,
IntVec
&
gridPoint
)
const
;
/**
* Compute induced dipole grid value.
*
* @param particleGridIndices particle grid indices
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
*/
RealOpenMM
computeFixedMultipolesGridValue
(
const
int2
&
particleGridIndices
,
int
ix
,
int
iy
,
const
IntVec
&
gridPoint
)
const
;
/**
* Transform multipoles from cartesian coordinates to fractional coordinates.
*/
...
...
@@ -1559,21 +1532,6 @@ private:
*/
void
initializeInducedDipoles
(
std
::
vector
<
UpdateInducedDipoleFieldStruct
>&
updateInducedDipoleFields
);
/**
* Compute induced dipole grid value.
*
* @param atomIndices indices of first and last atom contiputing to grid point value
* @param cartToFrac transformation matrix from Cartesian to fractional coordinates
* @param ix x-dimension offset value
* @param iy y-dimension offset value
* @param gridPoint grid point for which value is to be computed
* @param inputInducedDipole induced dipole value
* @param inputInducedDipolePolar induced dipole polar value
*/
t_complex
computeInducedDipoleGridValue
(
const
int2
&
atomIndices
,
const
RealVec
*
cartToFrac
,
int
ix
,
int
iy
,
const
IntVec
&
gridPoint
,
const
std
::
vector
<
RealVec
>&
inputInducedDipole
,
const
std
::
vector
<
RealVec
>&
inputInducedDipolePolar
)
const
;
/**
* Spread induced dipoles onto grid.
*
...
...
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