Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system...

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h

@@ -330,6 +330,20 @@ public:
                                     Context& context, std::vector< double >& outputElectrostaticPotential );
 
 
+    /**
+     * Get the system multipole moments
+     *
+     * @param origin       origin
+     * @param context      context
+     * @param outputMultipoleMonents (charge,
+                                      dipole_x, dipole_y, dipole_z,
+                                      quadrupole_xx, quadrupole_xy, quadrupole_xz,
+                                      quadrupole_yx, quadrupole_yy, quadrupole_yz,
+                                      quadrupole_zx, quadrupole_zy, quadrupole_zz )
+     */
+
+    void getSystemMultipoleMoments( const Vec3& origin, Context& context, std::vector< double >& outputMultipoleMonents );
+
 protected:
     ForceImpl* createImpl();
 private:

plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h

@@ -374,6 +374,8 @@ public:
     virtual void getElectrostaticPotential( ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                             std::vector< double >& outputElectrostaticPotential ) = 0;
 
+    virtual void getSystemMultipoleMoments( ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents ) = 0;
+
 };
 
 /**

plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h

@@ -84,6 +84,8 @@ public:
 
     void getElectrostaticPotential( ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                     std::vector< double >& outputElectrostaticPotential );
+
+    void getSystemMultipoleMoments( ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents );
  
 
 private:

plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp

@@ -243,6 +243,10 @@ void AmoebaMultipoleForce::getElectrostaticPotential( const std::vector< Vec3 >&
     dynamic_cast<AmoebaMultipoleForceImpl&>(getImplInContext(context)).getElectrostaticPotential(getContextImpl(context), inputGrid, outputElectrostaticPotential);
 }
 
+void AmoebaMultipoleForce::getSystemMultipoleMoments( const Vec3& origin, Context& context, std::vector< double >& outputMultipoleMonents ){
+    dynamic_cast<AmoebaMultipoleForceImpl&>(getImplInContext(context)).getSystemMultipoleMoments(getContextImpl(context), origin, outputMultipoleMonents);
+}
+
 ForceImpl* AmoebaMultipoleForce::createImpl() {
     return new AmoebaMultipoleForceImpl(*this);
 }

plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp

@@ -144,3 +144,7 @@ void AmoebaMultipoleForceImpl::getElectrostaticPotential( ContextImpl& context,
     kernel.getAs<CalcAmoebaMultipoleForceKernel>().getElectrostaticPotential(context, inputGrid, outputElectrostaticPotential);
 }
 
+void AmoebaMultipoleForceImpl::getSystemMultipoleMoments( ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents ){
+    kernel.getAs<CalcAmoebaMultipoleForceKernel>().getSystemMultipoleMoments(context, origin, outputMultipoleMonents);
+}
+

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp

@@ -860,6 +860,17 @@ static void computeAmoebaMultipolePotential( AmoebaCudaData& data, const std::ve
     }
 }
 
+static void computeAmoebaSystemMultipoleMoments( AmoebaCudaData& data, const Vec3& origin,
+                                                 std::vector< double >& outputMultipoleMonents) {
+
+    amoebaGpuContext gpu = data.getAmoebaGpu();
+
+    data.setGpuInitialized( false );
+    data.initializeGpu();
+    kCalculateAmoebaSystemMultipoleMoments( gpu, origin, outputMultipoleMonents );
+
+}
+
 class CudaCalcAmoebaMultipoleForceKernel::ForceInfo : public CudaForceInfo {
 public:
     ForceInfo(const AmoebaMultipoleForce& force) : force(force) {
@@ -1075,6 +1086,12 @@ void CudaCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextImpl&
     return;
 }
 
+void CudaCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context,  const Vec3& origin,
+                                                                   std::vector< double >& outputMultipoleMonents) {
+    computeAmoebaSystemMultipoleMoments( data, origin, outputMultipoleMonents);
+    return;
+}
+
 /* -------------------------------------------------------------------------- *
  *                       AmoebaGeneralizedKirkwood                            *
  * -------------------------------------------------------------------------- */

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h

@@ -344,6 +344,22 @@ public:
      */
     void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                    std::vector< double >& outputElectrostaticPotential );
+
+   /** 
+     * Get the system multipole moments
+     *
+     * @param origin       origin
+     * @param context      context
+     * @param outputMultipoleMonents (charge,
+                                      dipole_x, dipole_y, dipole_z,
+                                      quadrupole_xx, quadrupole_xy, quadrupole_xz,
+                                      quadrupole_yx, quadrupole_yy, quadrupole_yz,
+                                      quadrupole_zx, quadrupole_zy, quadrupole_zz )
+     */
+
+    void getSystemMultipoleMoments( ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents );
+
+
 private:
     class ForceInfo;
     int numMultipoles;

plugins/amoeba/platforms/cuda/src/kernels/amoebaCudaKernels.h

@@ -28,6 +28,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "amoebaGpuTypes.h"
+#include "openmm/Vec3.h"
 
 #include <string>
 #include <vector>
@@ -53,6 +54,7 @@ extern void SetCalculateAmoebaMultipoleForcesSim(amoebaGpuContext gpu);
 extern void GetCalculateAmoebaMultipoleForcesSim(amoebaGpuContext gpu);
 extern void kCalculateAmoebaMultipoleForces(amoebaGpuContext amoebaGpu, bool performGk );
 extern void kCalculateAmoebaMultipolePotential(amoebaGpuContext amoebaGpu );
+extern void kCalculateAmoebaSystemMultipoleMoments(amoebaGpuContext amoebaGpu, const OpenMM::Vec3& origin, std::vector< double >& outputMultipoleMonents );
 
 // vdw
 

plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp

@@ -568,6 +568,11 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextI
     return;
 }
 
+void ReferenceCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context, const Vec3& origin,
+                                                                        std::vector< double >& outputMultipoleMonents){
+    return;
+}
+
 ///* -------------------------------------------------------------------------- *
 // *                       AmoebaGeneralizedKirkwood                            *
 // * -------------------------------------------------------------------------- */

plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h

@@ -393,6 +393,20 @@ public:
      */
     void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                    std::vector< double >& outputElectrostaticPotential );
+
+    /**
+     * Get the system multipole moments
+     *
+     * @param origin       origin
+     * @param context      context
+     * @param outputMultipoleMonents (charge,
+                                      dipole_x, dipole_y, dipole_z,
+                                      quadrupole_xx, quadrupole_xy, quadrupole_xz,
+                                      quadrupole_yx, quadrupole_yy, quadrupole_yz,
+                                      quadrupole_zx, quadrupole_zy, quadrupole_zz )
+     */
+    void getSystemMultipoleMoments(ContextImpl& context, const Vec3& origin, std::vector< double >& outputMultipoleMonents);
+
 private:
     int numMultipoles;
     int polarizationType;

wrappers/python/src/swig_doxygen/swigInputConfig.py

@@ -290,6 +290,7 @@ UNITS = {
 #("AmoebaMultipoleForce",                 "getElectrostaticPotential")                     :  ( None, ('unit.kilojoule_per_mole')),
 #("AmoebaMultipoleForce",                 "getElectrostaticPotential")                     :  ( ('unit.kilojoule_per_mole'), ()),
 ("AmoebaMultipoleForce",                 "getElectrostaticPotential")                     :  ( None, ()),
+("AmoebaMultipoleForce",                 "getSystemMultipoleMoments")                     :  ( None, ()),
 
 ("AmoebaOutOfPlaneBendForce",            "getNumOutOfPlaneBends")                         :  ( None, ()),
 ("AmoebaOutOfPlaneBendForce",            "getAmoebaGlobalOutOfPlaneBendCubic")            :  ( None,()),