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tsoc
openmm
Commits
3b4dca22
"platforms/hip/tests/TestHipDispersionPME.cpp" did not exist on "ba2503b5d17458e991f3bb649332b4f021f97e4d"
Commit
3b4dca22
authored
Aug 14, 2015
by
peastman
Browse files
Removed obsolete reference multipole code
parent
bfc34052
Changes
2
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3 additions
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1270 deletions
+3
-1270
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
+3
-1261
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
...erence/src/SimTKReference/AmoebaReferenceMultipoleForce.h
+0
-9
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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3b4dca22
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @
3b4dca22
...
...
@@ -24,9 +24,6 @@
#ifndef __AmoebaReferenceMultipoleForce_H__
#define __AmoebaReferenceMultipoleForce_H__
#define SPHERICAL_MULTIPOLES 1
#define DEBUG_MULTIPOLES 0
#include "RealVec.h"
#include "openmm/AmoebaMultipoleForce.h"
#include "AmoebaReferenceGeneralizedKirkwoodForce.h"
...
...
@@ -41,7 +38,6 @@ typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI;
typedef
MapIntRealOpenMM
::
const_iterator
MapIntRealOpenMMCI
;
#if SPHERICAL_MULTIPOLES
// A few useful constants for the spherical harmonic multipole code.
const
RealOpenMM
oneThird
=
1.0
/
3.0
;
const
RealOpenMM
twoThirds
=
2.0
/
3.0
;
...
...
@@ -53,7 +49,6 @@ const RealOpenMM sqrtThree = sqrt(3.0);
const
RealOpenMM
oneNinth
=
1.0
/
9.0
;
const
RealOpenMM
fourOverFortyFive
=
4.0
/
45.0
;
const
RealOpenMM
fourOverFifteen
=
4.0
/
15.0
;
#endif // SPHERICAL_MULTIPOLES
/**
...
...
@@ -608,10 +603,8 @@ protected:
RealOpenMM
charge
;
RealVec
dipole
;
RealOpenMM
quadrupole
[
6
];
#if SPHERICAL_MULTIPOLES
RealVec
sphericalDipole
;
RealOpenMM
sphericalQuadrupole
[
5
];
#endif
RealOpenMM
thole
;
RealOpenMM
dampingFactor
;
RealOpenMM
polarity
;
...
...
@@ -818,7 +811,6 @@ protected:
const
MultipoleParticleData
&
particleX
,
MultipoleParticleData
*
particleY
,
int
axisType
)
const
;
#if SPHERICAL_MULTIPOLES
/**
* Forms the rotation matrix for the quasi-internal coordinate system,
* which is the rotation matrix that describes the orientation of the
...
...
@@ -853,7 +845,6 @@ protected:
* @param D2 The output spherical harmonic quadrupole rotation matrix
*/
void
buildPartialSphericalQuadrupoleRotationMatrix
(
const
RealOpenMM
(
&
D1
)[
3
][
3
],
RealOpenMM
(
&
D2
)[
3
][
5
])
const
;
#endif
/**
* Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values.
...
...
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