22#if !defined(LOOS_TINKER_ARC_HPP)
23#define LOOS_TINKER_ARC_HPP
30#include <loos_defs.hpp>
31#include <Trajectory.hpp>
33#include <tinkerxyz.hpp>
63 current_index(0), at_end(
false) { init(); }
66 _nframes(0), current_index(0), at_end(
false) { init(); }
70 static pTraj create(
const std::string& fname,
const AtomicGroup& model) {
74 virtual uint
nframes(
void)
const {
return(_nframes); }
75 virtual uint
natoms(
void)
const {
return(_natoms); }
76 virtual std::vector<GCoord>
coords(
void)
const;
81 virtual float timestep(
void)
const {
return(0.001); }
94 virtual void rewindImpl(
void) { ifs->clear(); ifs->seekg(0); current_index = 0; at_end =
false; }
95 virtual void seekNextFrameImpl(
void);
96 virtual void seekFrameImpl(
const uint);
97 virtual void updateGroupCoordsImpl(AtomicGroup& g);
101 uint _natoms, _nframes;
105 std::vector<long> indices;
Class for handling groups of Atoms (pAtoms, actually)
Definition AtomicGroup.hpp:108
Class for handling Tinker ARC files (concatenation of .xyz files)
Definition tinker_arc.hpp:60
virtual float timestep(void) const
Timestep per frame.
Definition tinker_arc.hpp:81
virtual GCoord periodicBox(void) const
Returns the periodic box for the current frame/trajectory.
Definition tinker_arc.hpp:79
virtual std::vector< GCoord > coords(void) const
Returns the current frames coordinates as a vector of GCoords.
Definition tinker_arc.cpp:100
virtual bool parseFrame(void)
Parse an actual frame.
Definition tinker_arc.cpp:76
virtual uint nframes(void) const
Number of frames in the trajectory.
Definition tinker_arc.hpp:74
std::string description() const
Return a string describing trajectory format.
Definition tinker_arc.hpp:68
TinkerXYZ currentFrame(void) const
Returns the contained TinkerXYZ object.
Definition tinker_arc.hpp:87
virtual uint natoms(void) const
Definition tinker_arc.hpp:75
virtual bool hasPeriodicBox(void) const
Definition tinker_arc.hpp:78
Class for reading a subset of the TinkerXYZ format.
Definition tinkerxyz.hpp:47
Base-class for polymorphic trajectories.
Definition Trajectory.hpp:65
Namespace for most things not already encapsulated within a class.
Definition version.cpp:3