Commit 3b4dca22 authored by peastman's avatar peastman
Browse files

Removed obsolete reference multipole code

parent bfc34052
...@@ -24,9 +24,6 @@ ...@@ -24,9 +24,6 @@
#ifndef __AmoebaReferenceMultipoleForce_H__ #ifndef __AmoebaReferenceMultipoleForce_H__
#define __AmoebaReferenceMultipoleForce_H__ #define __AmoebaReferenceMultipoleForce_H__
#define SPHERICAL_MULTIPOLES 1
#define DEBUG_MULTIPOLES 0
#include "RealVec.h" #include "RealVec.h"
#include "openmm/AmoebaMultipoleForce.h" #include "openmm/AmoebaMultipoleForce.h"
#include "AmoebaReferenceGeneralizedKirkwoodForce.h" #include "AmoebaReferenceGeneralizedKirkwoodForce.h"
...@@ -41,7 +38,6 @@ typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI; ...@@ -41,7 +38,6 @@ typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI;
typedef MapIntRealOpenMM::const_iterator MapIntRealOpenMMCI; typedef MapIntRealOpenMM::const_iterator MapIntRealOpenMMCI;
#if SPHERICAL_MULTIPOLES
// A few useful constants for the spherical harmonic multipole code. // A few useful constants for the spherical harmonic multipole code.
const RealOpenMM oneThird = 1.0/3.0; const RealOpenMM oneThird = 1.0/3.0;
const RealOpenMM twoThirds = 2.0/3.0; const RealOpenMM twoThirds = 2.0/3.0;
...@@ -53,7 +49,6 @@ const RealOpenMM sqrtThree = sqrt(3.0); ...@@ -53,7 +49,6 @@ const RealOpenMM sqrtThree = sqrt(3.0);
const RealOpenMM oneNinth = 1.0/9.0; const RealOpenMM oneNinth = 1.0/9.0;
const RealOpenMM fourOverFortyFive = 4.0/45.0; const RealOpenMM fourOverFortyFive = 4.0/45.0;
const RealOpenMM fourOverFifteen = 4.0/15.0; const RealOpenMM fourOverFifteen = 4.0/15.0;
#endif // SPHERICAL_MULTIPOLES
/** /**
...@@ -608,10 +603,8 @@ protected: ...@@ -608,10 +603,8 @@ protected:
RealOpenMM charge; RealOpenMM charge;
RealVec dipole; RealVec dipole;
RealOpenMM quadrupole[6]; RealOpenMM quadrupole[6];
#if SPHERICAL_MULTIPOLES
RealVec sphericalDipole; RealVec sphericalDipole;
RealOpenMM sphericalQuadrupole[5]; RealOpenMM sphericalQuadrupole[5];
#endif
RealOpenMM thole; RealOpenMM thole;
RealOpenMM dampingFactor; RealOpenMM dampingFactor;
RealOpenMM polarity; RealOpenMM polarity;
...@@ -818,7 +811,6 @@ protected: ...@@ -818,7 +811,6 @@ protected:
const MultipoleParticleData& particleX, const MultipoleParticleData& particleX,
MultipoleParticleData* particleY, int axisType) const; MultipoleParticleData* particleY, int axisType) const;
#if SPHERICAL_MULTIPOLES
/** /**
* Forms the rotation matrix for the quasi-internal coordinate system, * Forms the rotation matrix for the quasi-internal coordinate system,
* which is the rotation matrix that describes the orientation of the * which is the rotation matrix that describes the orientation of the
...@@ -853,7 +845,6 @@ protected: ...@@ -853,7 +845,6 @@ protected:
* @param D2 The output spherical harmonic quadrupole rotation matrix * @param D2 The output spherical harmonic quadrupole rotation matrix
*/ */
void buildPartialSphericalQuadrupoleRotationMatrix(const RealOpenMM (&D1)[3][3], RealOpenMM (&D2)[3][5]) const; 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. * Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values.
......
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