mdlmol_refinement.h

// -*-c++-*-
#ifndef STORMM_MDLMOL_REFINEMENT_H
#define STORMM_MDLMOL_REFINEMENT_H
 
#include <vector>
#include <string>
#include "copyright.h"
#include "Namelists/nml_report.h"
#include "Potential/scorecard.h"
#include "Restraints/restraint_apparatus.h"
#include "Synthesis/systemcache.h"
#include "Topology/atomgraph.h"
#include "mdlmol.h"
 
namespace stormm {
namespace structure {
 
using energy::ScoreCard;
using namelist::ReportControls;
using restraints::RestraintApparatus;
using synthesis::SystemCache;
using topology::AtomGraph;

void customizeDataItems(MdlMol *mol_entry, const std::string &label, const AtomGraph &ag,
                        const RestraintApparatus &ra, const ReportControls &repcon);
 
void customizeDataItems(std::vector<MdlMol> *mol_entries, const SystemCache &sysc,
                        const ReportControls &repcon);

void updateDataItemReadouts(MdlMol *mol_entry, const SystemCache &sysc, const ScoreCard &nrg,
                            int system_index = 0);
 
void updateDataItemReadouts(std::vector<MdlMol> *mol_entries, const SystemCache &sysc,
                            const ScoreCard &nrg);
 
} // namespace structure
} // namespace stormm
 
#endif