12 #ifndef RD_TRAJECTORY_H 13 #define RD_TRAJECTORY_H 31 Trajectory(
unsigned int dimension,
unsigned int numPoints,
38 unsigned int dimension()
const {
return d_dimension; }
41 unsigned int numPoints()
const {
return d_numPoints; }
44 size_t size()
const {
return d_snapshotVect->size(); }
50 unsigned int addSnapshot(
const Snapshot &s);
54 const Snapshot &getSnapshot(
unsigned int snapshotNum)
const;
62 unsigned int insertSnapshot(
unsigned int snapshotNum,
Snapshot s);
69 unsigned int removeSnapshot(
unsigned int snapshotNum);
71 void clear() { d_snapshotVect->clear(); };
80 unsigned int addConformersToMol(
ROMol &mol,
int from = -1,
int to = -1);
85 const unsigned int d_dimension;
87 const unsigned int d_numPoints;
89 boost::shared_ptr<SnapshotVect> d_snapshotVect;
RDKIT_TRAJECTORY_EXPORT unsigned int readGromosTrajectory(const std::string &fName, Trajectory &traj)
Reads coordinates from a GROMOS trajectory file into the traj Trajectory object.
void clear()
Clear all Snapshots from a Trajectory.
std::vector< Snapshot > SnapshotVect
unsigned int numPoints() const
unsigned int dimension() const
#define RDKIT_TRAJECTORY_EXPORT
RDKIT_TRAJECTORY_EXPORT unsigned int readAmberTrajectory(const std::string &fName, Trajectory &traj)
Reads coordinates from an AMBER trajectory file into the traj Trajectory object.