gaussianplugin.c File Reference

ptr = (type *)calloc(count,sizeof(type));                         \
  if (ptr == NULL) {                                                \
    PRINTERR;                                                       \
    return MOLFILE_ERROR;                                           \
  }

Defines
#define	THISPLUGIN plugin
#define	GAUSSIAN_DEBUG 0
#define	GAUSSIAN_BASIS_DEBUG 1
#define	PRINTERR (void)(0)
#define	GET_LINE(x, y) if (!fgets(x, sizeof(x), y)) return FALSE
#define	SAFE_FREE(ptr) free(ptr); ptr=NULL
#define	SAFE_CALLOC(ptr, type, count)
#define	UNK_SHELL -666
#define	SPD_D_SHELL -5
#define	SPD_P_SHELL -4
#define	SPD_S_SHELL -3
#define	SP_S_SHELL -2
#define	SP_P_SHELL -1
#define	S_SHELL 0
#define	P_SHELL 1
#define	D_SHELL 2
#define	F_SHELL 3
#define	G_SHELL 4
#define	H_SHELL 5
#define	I_SHELL 6
#define	SPIN_ALPHA 0
#define	SPIN_BETA 1
#define	STATUS_UNKNOWN -1
#define	STATUS_CONVERGED 0
#define	STATUS_SCF_NOT_CONV 1
#define	STATUS_TOO_MANY_STEPS 2
#define	STATUS_BROKEN_OFF 3
Functions
int	parse_static_data (gaussiandata , int )
int	have_gaussian (gaussiandata *)
int	get_proc_mem (gaussiandata *)
int	get_basis_options (gaussiandata *)
int	get_runtitle (gaussiandata *)
int	get_input_structure (gaussiandata *)
int	get_coordinates (FILE file, qm_atom_t atoms, int numatoms)
int	get_int_coordinates (FILE file, qm_atom_t atoms, int numatoms)
int	get_contrl (gaussiandata *)
int	get_final_info (gaussiandata *)
int	get_basis (gaussiandata *)
int	get_internal_basis (gaussiandata *)
int	shellsymm_int (char *symm)
int	fill_basis_arrays (gaussiandata *)
int	read_first_frame (gaussiandata *)
int	get_traj_frame (gaussiandata *)
int	find_traj_end (gaussiandata *)
int	get_wavefunction (gaussiandata , qm_timestep_t )
int	get_population (gaussiandata , qm_timestep_t )
void	fix_fortran_exp (char *string)
void *	open_gaussian_read (const char filename, const char filetype, int *natoms)
int	read_gaussian_structure (void mydata, int optflags, molfile_atom_t *atoms)
int	read_gaussian_metadata (void mydata, molfile_qm_metadata_t gaussian_metadata)
int	read_gaussian_rundata (void mydata, molfile_qm_t qm_data)
void	close_gaussian_read (void *mydata)
VMDPLUGIN_API int	VMDPLUGIN_init (void)
VMDPLUGIN_API int	VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int	VMDPLUGIN_fini (void)
Variables
const char *	runtypes []
const char *	scftypes []

gaussianplugin.c File Reference

Defines

Functions

Variables

Define Documentation

Function Documentation

Variable Documentation