orcaplugin.C File Reference

 new Matrix("{{ 0, 0, 0, 0, 1, 0, 0},"
                            "{ 0, 0,-1, 0, 0, 0, 3},"
                            "{-3, 0, 0, 1, 0, 0, 0},"
                            "{ 0,-1, 0, 0, 0,-3, 0},"
                            "{-3, 0, 0,-1, 0, 0, 0},"
                            "{ 0, 4, 0, 0, 0, 0, 0},"
                            "{ 0, 0, 4, 0, 0, 0, 0},"
                            "{ 0,-1, 0, 0, 0, 1, 0},"
                            "{ 0, 0,-1, 0, 0, 0,-1},"
                            "{ 2, 0, 0, 0, 0, 0, 0}}")

Namespaces
namespace	std
Compounds
class	Matrix
struct	orcadata
Defines
#define	DEBUGGING_ORCA 1
#define	PRINTERR
#define	ANGSTROM 0
#define	BOHR 1
#define	GET_LINE(x, y) if (!fgets(x, sizeof(x), y)) return FALSE
#define	NOTFOUND 0
#define	FOUND 1
#define	STOPPED 2
#define	ORCA4 4
#define	ORCA3 3
Typedefs
typedef std::vector< std::vector< std::vector< float > > >	MoCoeff
typedef std::vector< std::vector< float > >	CoeffRowBlock
Enumerations
enum	Shelltype { dshell, fshell }
Functions
int	have_orca (qmdata_t data, orcadata orca)
int	read_orca_structure (void mydata, int optflags, molfile_atom_t *atoms)
void	close_orca_read (void *mydata)
int	parse_static_data (qmdata_t , int )
int	get_job_info (qmdata_t *data)
int	analyze_traj (qmdata_t data, orcadata orca)
int	get_input_structure (qmdata_t data, orcadata orca)
int	get_coordinates (FILE file, qm_atom_t atoms, int unit, int numatoms)
int	read_first_frame (qmdata_t *data)
int	get_basis (qmdata_t *data)
int	get_wavefunction (qmdata_t data, qm_timestep_t ts, qm_wavefunction_t *wf)
int	get_traj_frame (qmdata_t data, qm_atom_t atoms, int natoms)
int	get_scfdata (qmdata_t data, qm_timestep_t ts)
int	get_population (qmdata_t data, qm_timestep_t ts)
int	check_add_wavefunctions (qmdata_t data, qm_timestep_t ts)
int	fill_basis_arrays (qmdata_t *data)
int	shelltype_int (char type)
CoeffRowBlock	convertPure (CoeffRowBlock pureBlock)
int	read_orca_metadata (void mydata, molfile_qm_metadata_t metadata)
int	read_orca_rundata (void mydata, molfile_qm_t qm_data)
int	read_qm_timestep_metadata (void mydata, molfile_qm_timestep_metadata_t meta)
int	read_timestep (void mydata, int natoms, molfile_timestep_t ts, molfile_qm_metadata_t qm_metadata, molfile_qm_timestep_t qm_ts)
int	read_timestep_metadata (void mydata, molfile_timestep_metadata_t meta)
void	print_input_data (qmdata_t *data)
template<typename Out> void	split (const std::string &s, char delim, Out result)
void *	open_orca_read (const char filename, const char filetype, int *natoms)
std::vector< std::string >	split (const std::string &s, char delim)
std::string	trim (const std::string &str, const std::string &whitespace="\t")
std::string	reduce (const std::string &str, const std::string &fill="", const std::string &whitespace="\t\n")
bool	only_numbers (const std::vector< std::string > &l)
VMDPLUGIN_API int	VMDPLUGIN_init (void)
VMDPLUGIN_API int	VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int	VMDPLUGIN_fini (void)
Variables
Matrix *	convD
Matrix *	convF
int	dAngMom [18] = {1,0,1, 0,1,1, 1,1,0, 2,0,0, 0,2,0, 0,0,2}
int	fAngMom [30] = {1,1,1, 2,1,0, 2,0,1, 1,2,0, 0,2,1, 1,0,2, 0,1,2, 3,0,0, 0,3,0, 0,0,3}
molfile_plugin_t	plugin

orcaplugin.C File Reference

Namespaces

Compounds

Defines

Typedefs

Enumerations

Functions

Variables

Define Documentation

Typedef Documentation

Enumeration Type Documentation

Function Documentation

Variable Documentation