"...src/ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "3c7eef3d07fafcd866a7133659afd82b0bae9013"
Commit dd0d76ef authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Added 2 labFrameDipoleMoment declarations in AmoebaReferenceMultipoleForce.h

parent 49277790
...@@ -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.
* *
......
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