#include <Trajectory.h>
Inheritance diagram for CTrajectory:
Public Methods | |
| __fastcall | CTrajectory (CMolecule *p_molecule) |
| bool __fastcall | ChangeMemoryMode (bool inmemory) |
| void __fastcall | SetBegining (void) |
| void __fastcall | SetEnd (void) |
| void __fastcall | NextSnapshot (int step=1) |
| void __fastcall | PreviousSnapshot (int step=1) |
| void __fastcall | Play (int step=1) |
| void __fastcall | SetSnapshot (int snapshot) |
| int __fastcall | GetNumOfSnapshots (void) |
| int __fastcall | GetCurrentSnapshot (void) |
| double __fastcall | GetCurrentTime (void) |
| double __fastcall | GetTotalTime (void) |
| CPoint &__fastcall | GetSceneCentrum (void) |
| virtual bool __fastcall | ReadFirstSnapshot (void) |
| virtual bool __fastcall | ReadLastSnapshot (void) |
| virtual bool __fastcall | ReadNextSnapshot (int step) |
| virtual bool __fastcall | ReadPrevSnapshot (int step) |
|
virtual CTrajectorySnapshot *__fastcall | AllocateSnapshots (int num_of_snapshots) |
Protected Methods | |
| void __fastcall | SetAtomCoords (CTrajectorySnapshot *snapshot) |
| const CPoint __fastcall | CalculateSnapshotCentrum (CTrajectorySnapshot *snapshot) |
| double __fastcall | CalculateTemperature (CTrajectorySnapshot *snapshot) |
| double __fastcall | CalculateCOMTemperature (CTrajectorySnapshot *snapshot) |
| double __fastcall | CalculateROTTemperature (CTrajectorySnapshot *snapshot) |
| double __fastcall | CalculateROTEnergy (CTrajectorySnapshot *snapshot) |
Protected Attributes | |
| CMolecule * | Molecule |
| int | NumOfAtoms |
| int | NumOfConstraint |
| CPoint | Centrum |
| CTrajectorySnapshot * | CurrentSnapshot |
| CTrajectorySnapshot * | Snapshots |
| int * | Zs |
| double * | Isotopes |
| int | NumOfSnapshots |
| int | CurrentSnapshotIndex |
| double | StartTime |
| double | TimeStep |
| bool | AllInMemory |
1.3-rc2