11 #ifndef RD_TRAJECTORY_H 12 #define RD_TRAJECTORY_H 47 return d_snapshotVect->size();
76 d_snapshotVect->clear();
90 const unsigned int d_dimension;
92 const unsigned int d_numPoints;
94 boost::shared_ptr<SnapshotVect> d_snapshotVect;
unsigned int readAmberTrajectory(const std::string &fName, Trajectory &traj)
Reads coordinates from an AMBER trajectory file into the traj Trajectory object.
unsigned int addConformersToMol(ROMol &mol, int from=-1, int to=-1)
Add conformations from the Trajectory to a molecule.
unsigned int readGromosTrajectory(const std::string &fName, Trajectory &traj)
Reads coordinates from a GROMOS trajectory file into the traj Trajectory object.
unsigned int addSnapshot(const Snapshot &s)
Appends a Snapshot to this Trajectory.
ROMol is a molecule class that is intended to have a fixed topology.
const Snapshot & getSnapshot(unsigned int snapshotNum) const
unsigned int removeSnapshot(unsigned int snapshotNum)
Removes a Snapshot from this Trajectory.
Trajectory(unsigned int dimension, unsigned int numPoints, SnapshotVect *snapshotVect=NULL)
Constructor.
void clear()
Clear all Snapshots from a Trajectory.
std::vector< Snapshot > SnapshotVect
unsigned int insertSnapshot(unsigned int snapshotNum, Snapshot s)
Inserts a Snapshot into this Trajectory.
unsigned int numPoints() const
unsigned int dimension() const