iofunc.h

一个很好的分子动力学程序

/* Input/Output Function Headers */
BOOLEAN OpenFile (char Name[], FILE **File);
void ReadNextStep(FILE *InputFile,
						char Name[],
						Particle_t *p,
						long *Step,
						double CenterGeom[NDIR],
						char TypeList[MAX_TYPE_NAMES][255]);

/* Miscellaneous Function headers */
void InitializeParticle(Particle_t **p);
void RotateMatrix(double [NDIR][NDIR],
						double [NDIR][NDIR]);
void GetSurfaceOrient(double [NDIR][NDIR],
							 double [NDIR][NDIR],
						    double [NDIR][NDIR]);
BOOLEAN IsCorFile(char Name[]);
BOOLEAN IsRCVFile(char Name[]);
void ReadXYZFile(FILE *InputFile, Particle_t *p, char TypeList[MAX_TYPE_NAMES][255]);