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Commit dd0d76ef authored by Saurabh Belsare's avatar Saurabh Belsare
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Added 2 labFrameDipoleMoment declarations in AmoebaReferenceMultipoleForce.h

parent 49277790
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
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...@@ -1027,6 +1027,13 @@ protected: ...@@ -1027,6 +1027,13 @@ protected:
*/ */
virtual void calculateInducedDipoles(const std::vector<MultipoleParticleData>& particleData); virtual void calculateInducedDipoles(const std::vector<MultipoleParticleData>& particleData);
/**
* Calculate permanent dipoles rotated in the lab frame.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
virtual void calculateLabFramePermanantDipoles(const std::vector<MultipoleParticleData>& particleData);
/** /**
* Setup: * Setup:
* if needed invert multipole moments at chiral centers * if needed invert multipole moments at chiral centers
...@@ -1275,6 +1282,13 @@ private: ...@@ -1275,6 +1282,13 @@ private:
*/ */
void calculateInducedDipoles(const std::vector<MultipoleParticleData>& particleData); void calculateInducedDipoles(const std::vector<MultipoleParticleData>& particleData);
/**
* Calculate fixed dipoles rotated in the lab frame.
*
* @param particleData vector of particle positions and parameters (charge, labFrame dipoles, quadrupoles, ...)
*/
void calculateLabFramePermanentDipoles(const std::vector<MultipoleParticleData>& particleData);
/** /**
* Calculate fields due induced dipoles at each site. * Calculate fields due induced dipoles at each site.
* *
......
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