doxygen/radius__gyration_8h_source.html

// -*-c++-*-

#ifndef STORMM_RADIUS_GYRATION_H

#define STORMM_RADIUS_GYRATION_H


#include "copyright.h"

#include "Accelerator/hybrid.h"

#include "Trajectory/coordinateframe.h"

#include "Trajectory/coordinate_series.h"

#include "Trajectory/phasespace.h"

#include "Synthesis/atomgraph_synthesis.h"

#include "Synthesis/phasespace_synthesis.h"


namespace stormm {

namespace structure {


using card::Hybrid;

using card::HybridTargetLevel;

using synthesis::AtomGraphSynthesis;

using synthesis::PhaseSpaceSynthesis;

using synthesis::PsSynthesisReader;

using synthesis::SyAtomUpdateKit;

using topology::AtomGraph;

using topology::ChemicalDetailsKit;

using trajectory::CoordinateFrame;

using trajectory::CoordinateFrameReader;

using trajectory::CoordinateSeries;

using trajectory::CoordinateSeriesReader;

using trajectory::PhaseSpace;

using trajectory::PhaseSpaceReader;


double radiusOfGyration(const CoordinateFrameReader &cfr, const ChemicalDetailsKit &cdk,

                        HybridTargetLevel tier = HybridTargetLevel::HOST);


double radiusOfGyration(const CoordinateFrame *cf, const AtomGraph &ag,

                        HybridTargetLevel tier = HybridTargetLevel::HOST);


double radiusOfGyration(const CoordinateFrame &cf, const AtomGraph &ag,

                        HybridTargetLevel tier = HybridTargetLevel::HOST);


double radiusOfGyration(const PhaseSpace *ps, const AtomGraph &ag,

                        HybridTargetLevel tier = HybridTargetLevel::HOST);


double radiusOfGyration(const PhaseSpace &ps, const AtomGraph &ag,

                        HybridTargetLevel tier = HybridTargetLevel::HOST);


std::vector<double> radiusOfGyration(const PsSynthesisReader &poly_psr,

                                     const SyAtomUpdateKit<double, double2, double4> &poly_auk,

                                     HybridTargetLevel tier = HybridTargetLevel::HOST);


std::vector<double> radiusOfGyration(const PhaseSpaceSynthesis *poly_ps,

                                     const AtomGraphSynthesis &poly_ag,

                                     HybridTargetLevel tier = HybridTargetLevel::HOST);


std::vector<double> radiusOfGyration(const PhaseSpaceSynthesis &poly_ps,

                                     const AtomGraphSynthesis &poly_ag,

                                     HybridTargetLevel tier = HybridTargetLevel::HOST);


} // namespace structure

} // namespace stormm


#endif

stormm::synthesis::AtomGraphSynthesis
A collection of one or more AtomGraph objects, with similar components arranged in contiguous arrays ...
Definition atomgraph_synthesis.h:55

stormm::synthesis::PhaseSpaceSynthesis
A fixed-precision representation of coordinates, velocities, and forces to manage a set of simulation...
Definition phasespace_synthesis.h:325

stormm::topology::AtomGraph
A struct to hold information relating to an Amber topology. This struct's member functions are limite...
Definition atomgraph.h:50

stormm::trajectory::CoordinateFrame
Store the coordinates and box information for a frame, only. This abridged struct can serve when the ...
Definition coordinateframe.h:111

stormm::trajectory::PhaseSpace
An object to complement a topology and hold positions, velocities, and forces of all particles in a s...
Definition phasespace.h:141

stormm::synthesis::PsSynthesisReader
The reader for a PhaseSpaceSynthesis object, containing all of the data relevant for propagating dyna...
Definition phasespace_synthesis.h:199

stormm::synthesis::SyAtomUpdateKit
Collect the virtual site details and constraint parameters of the topology synthesis into a single ab...
Definition synthesis_abstracts.h:257

stormm::topology::ChemicalDetailsKit
Information on atoms and residues which may be useful for applying atom masks or identifying specific...
Definition atomgraph_abstracts.h:382

stormm::trajectory::CoordinateFrameReader
Collect C-style pointers for the elements of a read-only CoordinateFrame object.
Definition coordinateframe.h:65