Commit 454eda76 authored by Saurabh Belsare's avatar Saurabh Belsare
Browse files

Added required headers. Still need to actually implement the functions

parent ad966d1c
...@@ -316,15 +316,6 @@ public: ...@@ -316,15 +316,6 @@ public:
* This can be overridden by explicitly setting an alpha parameter and grid dimensions to use. * This can be overridden by explicitly setting an alpha parameter and grid dimensions to use.
*/ */
void setEwaldErrorTolerance(double tol); void setEwaldErrorTolerance(double tol);
/**
* Get the induced dipole moments of all particles.
*
* @param context the Context for which to get the induced dipoles
* @param[out] dipoles the induced dipole moment of particle i is stored into the i'th element
*/
void getInducedDipoles(Context& context, std::vector<Vec3>& dipoles);
/** /**
* Get the fixed dipole moments of all particles in the global reference frame. * Get the fixed dipole moments of all particles in the global reference frame.
* *
...@@ -332,6 +323,13 @@ public: ...@@ -332,6 +323,13 @@ public:
* @param[out] dipoles the fixed dipole moment of particle i is stored into the i'th element * @param[out] dipoles the fixed dipole moment of particle i is stored into the i'th element
*/ */
void getLabFramePermanentDipoles(Context& context, std::vector<Vec3>& dipoles); void getLabFramePermanentDipoles(Context& context, std::vector<Vec3>& dipoles);
/**
* Get the induced dipole moments of all particles.
*
* @param context the Context for which to get the induced dipoles
* @param[out] dipoles the induced dipole moment of particle i is stored into the i'th element
*/
void getInducedDipoles(Context& context, std::vector<Vec3>& dipoles);
/** /**
* Get the electrostatic potential. * Get the electrostatic potential.
......
...@@ -348,6 +348,7 @@ public: ...@@ -348,6 +348,7 @@ public:
*/ */
virtual double execute(ContextImpl& context, bool includeForces, bool includeEnergy) = 0; virtual double execute(ContextImpl& context, bool includeForces, bool includeEnergy) = 0;
virtual void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles) = 0;
virtual void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles) = 0; virtual void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles) = 0;
virtual void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid, virtual void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
......
...@@ -81,10 +81,8 @@ public: ...@@ -81,10 +81,8 @@ public:
* @param covalentDegree covalent degrees for the CovalentEnd lists * @param covalentDegree covalent degrees for the CovalentEnd lists
*/ */
static void getCovalentDegree(const AmoebaMultipoleForce& force, std::vector<int>& covalentDegree); static void getCovalentDegree(const AmoebaMultipoleForce& force, std::vector<int>& covalentDegree);
void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles); void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid, void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
std::vector< double >& outputElectrostaticPotential); std::vector< double >& outputElectrostaticPotential);
......
...@@ -230,8 +230,12 @@ void AmoebaMultipoleForce::getCovalentMaps(int index, std::vector< std::vector<i ...@@ -230,8 +230,12 @@ void AmoebaMultipoleForce::getCovalentMaps(int index, std::vector< std::vector<i
} }
} }
void AmoebaMultipoleForce::getInducedDipoles(Context& context, vector<Vec3>& dipoles) { void AmoebaMultipoleForce::getLabFramePermanentDipoles(Context& context, vector<Vec3>& dipoles) {
dynamic_cast<AmoebaMultipoleForceImpl&>(getImplInContext(context)).getInducedDipoles(getContextImpl(context), dipoles); dynamic_cast<AmoebaMultipoleForceImpl&>(getImplInContext(context)).getLabFramePermanentDipoles(getContextImpl(context), dipoles);
}
void AmoebaMultipoleForce::getLabFramePermanentDipoles(Context& context, vector<Vec3>& dipoles) {
dynamic_cast<AmoebaMultipoleForceImpl&>(getImplInContext(context)).getLabFramePermanentDipoles(getContextImpl(context), dipoles);
} }
void AmoebaMultipoleForce::getElectrostaticPotential(const std::vector< Vec3 >& inputGrid, Context& context, std::vector< double >& outputElectrostaticPotential) { void AmoebaMultipoleForce::getElectrostaticPotential(const std::vector< Vec3 >& inputGrid, Context& context, std::vector< double >& outputElectrostaticPotential) {
......
...@@ -183,6 +183,10 @@ void AmoebaMultipoleForceImpl::getCovalentDegree(const AmoebaMultipoleForce& for ...@@ -183,6 +183,10 @@ void AmoebaMultipoleForceImpl::getCovalentDegree(const AmoebaMultipoleForce& for
return; return;
} }
void AmoebaMultipoleForceImpl::getLabFramePermanentDipoles(ContextImpl& context, vector<Vec3>& dipoles) {
kernel.getAs<CalcAmoebaMultipoleForceKernel>().getLabFramePermanentDipoles(context, dipoles);
}
void AmoebaMultipoleForceImpl::getInducedDipoles(ContextImpl& context, vector<Vec3>& dipoles) { void AmoebaMultipoleForceImpl::getInducedDipoles(ContextImpl& context, vector<Vec3>& dipoles) {
kernel.getAs<CalcAmoebaMultipoleForceKernel>().getInducedDipoles(context, dipoles); kernel.getAs<CalcAmoebaMultipoleForceKernel>().getInducedDipoles(context, dipoles);
} }
......
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