structure_ops.h

// -*-c++-*-
#ifndef STORMM_STRUCTURE_OPS_H
#define STORMM_STRUCTURE_OPS_H
 
#include "copyright.h"
#include "DataTypes/stormm_vector_types.h"
#include "Topology/atomgraph.h"
#include "Trajectory/coordinateframe.h"
#include "Trajectory/phasespace.h"
 
namespace stormm {
namespace structure {
 
using topology::AtomGraph;
using trajectory::CoordinateFrame;
using trajectory::PhaseSpace;
  
double3 centerOfMass(const AtomGraph &ag, const PhaseSpace &ps, int mol_index);
 
double3 centerOfMass(const AtomGraph *ag, const PhaseSpace *ps, int mol_index);
 
double3 centerOfMass(const AtomGraph &ag, const CoordinateFrame &cf, int mol_index);
 
double3 centerOfMass(const AtomGraph *ag, const CoordinateFrame *cf, int mol_index);
 
double3 centerOfMass(const double* xcrd, const double* ycrd, const double* zcrd,
                     const double* masses, int mol_start = 0, int mol_end = 0,
                     const int* mol_contents = nullptr);

double3 molecularTorque(const AtomGraph &ag, const PhaseSpace &ps, int mol_index = 0);
 
double3 molecularTorque(const AtomGraph *ag, const PhaseSpace *ps, int mol_index = 0);
 
double3 molecularTorque(const double* xcrd, const double* ycrd, const double* zcrd,
                        const double* xfrc, const double* yfrc, const double* zfrc,
                        const double* masses, const int* mol_contents, int mol_start, int mol_end);
 
 
} // namespace structure
} // namespace stormm
 
#endif