Skip to content

GitLab

Commit 560ef307 authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Removed unnecessay public function

parent dd0d76ef
Hide whitespace changes
Inline Side-by-side
Showing with 13 additions and 32 deletions
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @ 560ef307
......@@ -538,19 +538,19 @@ public:
* @param outputMultipoleMoments output multipole moments
*/
void AmoebaReferenceMultipoleForce::calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions,
const vector<RealOpenMM>& charges,
const vector<RealOpenMM>& dipoles,
const vector<RealOpenMM>& quadrupoles,
const vector<RealOpenMM>& tholes,
const vector<RealOpenMM>& dampingFactors,
const vector<RealOpenMM>& polarity,
const vector<int>& axisTypes,
const vector<int>& multipoleAtomZs,
const vector<int>& multipoleAtomXs,
const vector<int>& multipoleAtomYs,
const vector< vector< vector<int> > >& multipoleAtomCovalentInfo,
vector<RealVec>& outputRotatedPermanentDipoles);
void calculateLabFramePermanentDipoles(const vector<RealVec>& particlePositions,
const vector<RealOpenMM>& charges,
const vector<RealOpenMM>& dipoles,
const vector<RealOpenMM>& quadrupoles,
const vector<RealOpenMM>& tholes,
const vector<RealOpenMM>& dampingFactors,
const vector<RealOpenMM>& polarity,
const vector<int>& axisTypes,
const vector<int>& multipoleAtomZs,
const vector<int>& multipoleAtomXs,
const vector<int>& multipoleAtomYs,
const vector< vector< vector<int> > >& multipoleAtomCovalentInfo,
vector<RealVec>& outputRotatedPermanentDipoles);
/**
* Calculate system multipole moments.
......@@ -618,25 +618,6 @@ public:
const std::vector<RealVec>& inputGrid,
std::vector<RealOpenMM>& outputPotential);
/**
* Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values.
* This is the public redeclaration of the original applyRotationMatrix function which is protected, since
* I need to access it from outside.
*
* @param particleData vector of parameters (charge, labFrame dipoles, quadrupoles, ...) for particles
* dipole and quadrupole entries are modified
* @param multipoleAtomXs vector of z-particle indices used to map molecular frame to lab frame
* @param multipoleAtomYs vector of x-particle indices used to map molecular frame to lab frame
* @param multipoleAtomZs vector of y-particle indices used to map molecular frame to lab frame
* @param axisType axis type
*/
void applyRotationMatrixPublic(std::vector<MultipoleParticleData>& particleData,
const std::vector<int>& multipoleAtomXs,
const std::vector<int>& multipoleAtomYs,
const std::vector<int>& multipoleAtomZs,
const std::vector<int>& axisTypes) const;
protected:
enum MultipoleParticleDataEnum { PARTICLE_POSITION, PARTICLE_CHARGE, PARTICLE_DIPOLE, PARTICLE_QUADRUPOLE,
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment