eval_valence_workunit.h

// -*-c++-*-
#ifndef STORMM_EVAL_VALENCE_WORKUNIT_H
#define STORMM_EVAL_VALENCE_WORKUNIT_H
 
#include "copyright.h"
#include "Restraints/restraint_apparatus.h"
#include "Synthesis/valence_workunit.h"
#include "Topology/atomgraph.h"
#include "Topology/atomgraph_abstracts.h"
#include "Trajectory/phasespace.h"
#include "Trajectory/coordinateframe.h"
#include "energy_enumerators.h"
#include "scorecard.h"
 
namespace stormm {
namespace energy {
 
using restraints::RestraintApparatus;
using restraints::RestraintKit;
using synthesis::ValenceWorkUnit;
using synthesis::VwuTask;
using synthesis::VwuGoal;
using topology::AtomGraph;
using topology::UnitCellType;
using topology::NonbondedKit;
using topology::ValenceKit;
using topology::VirtualSiteKit;
using trajectory::CoordinateFrame;
using trajectory::PhaseSpace;

void localVwuEvaluation(const ValenceKit<double> vk, const VirtualSiteKit<double> vsk,
                        const NonbondedKit<double> nbk,
                        const RestraintKit<double, double2, double4> rar, const double* sh_charges,
                        const int* sh_lj_idx, double* sh_xcrd, double* sh_ycrd, double* sh_zcrd,
                        double* sh_xfrc, double* sh_yfrc, double* sh_zfrc, ScoreCard *ecard,
                        const int sysid, const ValenceWorkUnit &my_vwu, EvaluateForce eval_force,
                        VwuTask activity, VwuGoal purpose, int step_number);

void evalValenceWorkUnits(const ValenceKit<double> vk, const VirtualSiteKit<double> vsk,
                          const NonbondedKit<double> nbk,
                          const RestraintKit<double, double2, double4> rar, double* xcrd,
                          double* ycrd, double* zcrd, const double* umat, const double* invu,
                          UnitCellType unit_cell, double* xfrc, double* yfrc, double* zfrc,
                          ScoreCard *ecard, int sysid,
                          const std::vector<ValenceWorkUnit> &vwu_list,
                          EvaluateForce eval_force = EvaluateForce::NO,
                          VwuTask activity = VwuTask::ALL_TASKS,
                          VwuGoal goal = VwuGoal::ACCUMULATE, int step_number = 0);
 
void evalValenceWorkUnits(const AtomGraph *ag, PhaseSpace *ps, const RestraintApparatus *ra,
                          ScoreCard *ecard, int sysid,
                          const std::vector<ValenceWorkUnit> &vwu_list,
                          EvaluateForce eval_force = EvaluateForce::NO,
                          VwuTask activity = VwuTask::ALL_TASKS,
                          VwuGoal goal = VwuGoal::ACCUMULATE, int step_number = 0);
 
void evalValenceWorkUnits(const ValenceKit<double> vk, const VirtualSiteKit<double> vsk,
                          const NonbondedKit<double> nbk,
                          const RestraintKit<double, double2, double4> rar, const double* xcrd,
                          const double* ycrd, const double* zcrd, const double* umat,
                          const double* invu, UnitCellType unit_cell, double* xfrc, double* yfrc,
                          double* zfrc, ScoreCard *ecard, const int sysid,
                          const std::vector<ValenceWorkUnit> &vwu_list, EvaluateForce eval_force,
                          VwuTask activity, int step_number);
 
void evalValenceWorkUnits(const AtomGraph &ag, const PhaseSpace &ps, const RestraintApparatus &ra,
                          ScoreCard *ecard, int sysid,
                          const std::vector<ValenceWorkUnit> &vwu_list,
                          VwuTask activity = VwuTask::ALL_TASKS, int step_number = 0);
 
} // namespace energy
} // namespace stormm
 
#endif