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gamessplugin.c File Reference

#include "gamessplugin.h"

Go to the source code of this file.

Defines
#define	GRID   0
#define	PRINTERR   (void)(0)
#define	ERR_FALSE(x)   if ( x == NULL ) return FALSE;
#define	TORF(x)   (x ? "T" : "F")
Functions
void *	open_gamess_read (const char *filename, const char *filetype, int *natoms)
int	read_gamess_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
int	read_next_timestep (void *mydata, int natoms, molfile_timestep_t *ts)
int	read_orbital_metadata (void *mydata, int *nsets, molfile_volumetric_t **metadata)
int	read_orbital_data (void *mydata, int set, float *datablock, float *colorblock)
void	close_gamess_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)
int	parse_gamess_log_static (void *mydata, int *natoms)
void	print_input_data (void *mydata)
int	get_trajectory (void *mydata, molfile_timestep_t *ts, int natoms)
int	get_initial_info (void *mydata)
int	initialize_animated_mode (void *mydata)
int	animate_normal_mode (void *mydata, unsigned int mode)
int	get_normal_modes (void *mydata)
int	get_cart_hessian (void *mydata)
int	get_int_coords (void *mydata)
int	get_guess (void *mydata)
int	get_basis (void *mydata)
float	renorm_coefficient (float coefficient, float exponent, char orb)
int	atomic_basis (int oldcounter, void *mydata, float *basis, char *orbital_symmetry, int *atomic_shells, int *shell_primitives)
int	get_num_orbitals (void *mydata)
int	get_wavefunction (void *mydata)
int	find_homo (void *mydata)
int	orbital_grid_driver (void *mydata)
int	calculate_orbital (void *mydata)
int	get_system_dimensions (void *mydata)
int	get_proc_mem (void *mydata)
int	have_gamess (void *mydata)
int	get_gbasis (void *mydata)
int	get_runtitle (void *mydata)
int	have_supported_gbasis (void *mydata)
int	check_contrl (void *mydata)
void	get_time (char *mytime)
char *	chop_string_all (char *the_string)
char *	chop_string_nl (char *the_string)
float	orbital_at_grid_xyz (void *mydata, float *wave_function, float grid_size, float grid_x, float grid_y, float grid_z)
Variables
molfile_plugin_t	plugin

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Define Documentation

#define ERR_FALSE (  x    )     if ( x == NULL ) return FALSE;

Definition at line 46 of file gamessplugin.c. Referenced by atomic_basis, check_contrl, get_basis, get_cart_hessian, get_gbasis, get_guess, get_initial_info, get_int_coords, get_normal_modes, get_num_orbitals, get_proc_mem, get_runtitle, get_trajectory, get_wavefunction, and have_gamess.

#define GRID   0

Definition at line 29 of file gamessplugin.c. Referenced by parse_gamess_log_static.

#define PRINTERR   (void)(0)

Definition at line 39 of file gamessplugin.c. Referenced by calculate_orbital, get_basis, get_cart_hessian, get_initial_info, get_int_coords, get_normal_modes, get_system_dimensions, get_wavefunction, initialize_animated_mode, and open_gamess_read.

#define TORF (  x    )     (x ? "T" : "F")

Definition at line 897 of file gamessplugin.c. Referenced by print_input_data.

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Function Documentation

int animate_normal_mode (  void *    mydata, unsigned int    mode )  [static]

Definition at line 1518 of file gamessplugin.c. References gamessdata::animated_mode, mode_data::mode_frames, mode_data::mode_num_frames, mode_data::mode_scaling, gamessdata::normal_modes, gamessdata::numatoms, gamessdata::temporary, and TRUE.

int atomic_basis (  int    oldcounter, void *    mydata, float *    basis, char *    orbital_symmetry, int *    atomic_shells, int *    shell_primitives )  [static]

Definition at line 2737 of file gamessplugin.c. References eatline, ERR_FALSE, gamessdata::file, MOLFILE_ERROR, and renorm_coefficient.

int calculate_orbital (  void *    mydata )  [static]

Definition at line 3265 of file gamessplugin.c. References molfile_volumetric_t::dataname, FALSE, molfile_volumetric_t::has_color, gamessdata::homo_index, MAX_GRIDPOINTS, gamessdata::num_gauss_basis_funcs, gamessdata::num_gridpoints, orbital_at_grid_xyz, gamessdata::orbital_grid, molfile_volumetric_t::origin, PRINTERR, gamessdata::system_center, gamessdata::system_dimensions, TRUE, gamessdata::vol, gamessdata::wave_function, molfile_volumetric_t::xaxis, molfile_volumetric_t::xsize, molfile_volumetric_t::yaxis, molfile_volumetric_t::ysize, molfile_volumetric_t::zaxis, and molfile_volumetric_t::zsize.

int check_contrl (  void *    mydata )  [static]

Definition at line 4334 of file gamessplugin.c. References chop_string_all, eatline, ENERGY, ERR_FALSE, FALSE, gamessdata::file, gamessdata::geometry, GVB, HESSIAN, MCSCF, OPTIMIZE, RHF, ROHF, gamessdata::runtyp, gamessdata::runtyp_string, SADPOINT, gamessdata::scfenergies, gamessdata::scftyp, gamessdata::scftyp_string, TRUE, and UHF.

char* chop_string_all (  char *    the_string )

Definition at line 4526 of file gamessplugin.c. Referenced by check_contrl, and get_proc_mem.

char* chop_string_nl (  char *    the_string )  [static]

Definition at line 4549 of file gamessplugin.c. Referenced by get_runtitle.

void close_gamess_read (  void *    mydata )  [static]

Definition at line 506 of file gamessplugin.c. References gamessdata::angle_force_const, gamessdata::angles, gamessdata::animated_mode, gamessdata::atomic_number, gamessdata::atomic_shells, gamessdata::basis, gamessdata::basis_counter, gamessdata::bond_force_const, gamessdata::bonds, gamessdata::carthessian, gamessdata::dihedral_force_const, gamessdata::dihedrals, gamessdata::esp_charges, gamessdata::file, HESSIAN, gamessdata::improper_force_const, gamessdata::impropers, gamessdata::intensities, gamessdata::internal_coordinates, gamessdata::inthessian, mode_data::mode_frames, gamessdata::mulliken_charges, gamessdata::normal_modes, gamessdata::orbital_energy, gamessdata::orbital_grid, gamessdata::orbital_symmetry, gamessdata::runtyp, gamessdata::scfenergies, gamessdata::shell_primitives, gamessdata::system_center, gamessdata::system_dimensions, gamessdata::temporary, gamessdata::vol, gamessdata::wave_function, and gamessdata::wavenumbers. Referenced by VMDPLUGIN_init.

int find_homo (  void *    mydata )  [static]

Definition at line 3177 of file gamessplugin.c. References gamessdata::homo_index, gamessdata::orbital_counter, gamessdata::orbital_energy, and TRUE.

int get_basis (  void *    mydata )

Definition at line 2509 of file gamessplugin.c. References atomic_basis, gamessdata::atomic_shells, gamessdata::basis, gamessdata::basis_counter, eatline, ERR_FALSE, FALSE, gamessdata::file, MAXBASISFUNCTIONS, MAXQMATOMS, MOLFILE_ERROR, gamessdata::num_basis_funcs, gamessdata::num_shells, gamessdata::numatoms, gamessdata::orbital_symmetry, PRINTERR, gamessdata::shell_primitives, and TRUE.

int get_cart_hessian (  void *    mydata )  [static]

Definition at line 1944 of file gamessplugin.c. References gamessdata::carthessian, eatline, ERR_FALSE, FALSE, gamessdata::file, gamessdata::numatoms, PRINTERR, and TRUE.

int get_gbasis (  void *    mydata )  [static]

Definition at line 4058 of file gamessplugin.c. References gamessdata::basis_string, gamessdata::diffs, gamessdata::diffsp, eatline, ERR_FALSE, gamessdata::file, gamessdata::gbasis, gamessdata::ndfunc, gamessdata::nffunc, gamessdata::ngauss, gamessdata::npfunc, and TRUE.

int get_guess (  void *    mydata )  [static]

Definition at line 2458 of file gamessplugin.c. References eatline, ERR_FALSE, gamessdata::file, gamessdata::guess, and TRUE.

int get_initial_info (  void *    mydata )  [static]

Definition at line 1113 of file gamessplugin.c. References animate_normal_mode, gamessdata::atomic_number, BOHR_TO_ANGS, gamess_temp::charge, eatline, ENERGY, ERR_FALSE, gamessdata::esp_charges, FALSE, gamessdata::file, get_cart_hessian, get_int_coords, get_normal_modes, gamessdata::have_cart_hessian, gamessdata::have_esp, gamessdata::have_internals, gamessdata::have_mulliken, HESSIAN, initialize_animated_mode, MAXQMATOMS, gamessdata::mulliken_charges, gamessdata::num_scfenergies, gamessdata::numatoms, PRINTERR, gamessdata::runtyp, gamessdata::scfenergies, gamessdata::temporary, TRUE, gamess_temp::type, gamess_temp::x, gamess_temp::y, and gamess_temp::z.

int get_int_coords (  void *    mydata )  [static]

Definition at line 2057 of file gamessplugin.c. References gamessdata::angle_force_const, gamessdata::angles, BOHR_TO_ANGS, gamessdata::bond_force_const, gamessdata::bonds, gamessdata::dihedral_force_const, gamessdata::dihedrals, eatline, ERR_FALSE, FALSE, gamessdata::file, HARTREE_TO_KCAL, gamessdata::improper_force_const, gamessdata::impropers, gamessdata::internal_coordinates, gamessdata::inthessian, gamessdata::nangles, gamessdata::nbonds, gamessdata::ndiheds, gamessdata::nimprops, gamessdata::nintcoords, PRINTERR, and TRUE.

int get_normal_modes (  void *    mydata )  [static]

Definition at line 1602 of file gamessplugin.c. References eatline, ERR_FALSE, FALSE, gamessdata::file, gamessdata::intensities, gamessdata::nimag, gamessdata::normal_modes, gamessdata::numatoms, PRINTERR, TRUE, and gamessdata::wavenumbers.

int get_num_orbitals (  void *    mydata )  [static]

Definition at line 2917 of file gamessplugin.c. References ERR_FALSE, gamessdata::file, gamessdata::multiplicity, gamessdata::num_electrons, gamessdata::num_gauss_basis_funcs, gamessdata::num_orbitals_A, gamessdata::num_orbitals_B, gamessdata::totalcharge, and TRUE.

int get_proc_mem (  void *    mydata )  [static]

Definition at line 3864 of file gamessplugin.c. References chop_string_all, eatline, ERR_FALSE, gamessdata::file, gamessdata::have_pcgamess, gamessdata::memory, gamessdata::nproc, and TRUE.

int get_runtitle (  void *    mydata )  [static]

Definition at line 4266 of file gamessplugin.c. References chop_string_nl, eatline, ERR_FALSE, gamessdata::file, gamessdata::runtitle, and TRUE.

int get_system_dimensions (  void *    mydata )  [static]

Definition at line 3761 of file gamessplugin.c. References FALSE, gamessdata::numatoms, PRINTERR, gamessdata::system_center, gamessdata::system_dimensions, gamessdata::temporary, TRUE, gamess_temp::x, gamess_temp::y, and gamess_temp::z.

void get_time (  char *    mytime )  [static]

Definition at line 4493 of file gamessplugin.c.

int get_trajectory (  void *    mydata, molfile_timestep_t *    ts, int    natoms )  [static]

Definition at line 983 of file gamessplugin.c. References molfile_timestep_t::coords, eatline, ERR_FALSE, gamessdata::file, gamessdata::num_scfenergies, gamessdata::num_traj_points, gamessdata::scfenergies, TRUE, and gamessdata::version.

int get_wavefunction (  void *    mydata )  [static]

Definition at line 3022 of file gamessplugin.c. References eatline, ERR_FALSE, FALSE, gamessdata::file, gamessdata::got_wavefunction, gamessdata::num_gauss_basis_funcs, gamessdata::orbital_counter, gamessdata::orbital_energy, PRINTERR, TRUE, and gamessdata::wave_function.

int have_gamess (  void *    mydata )  [static]

Definition at line 3970 of file gamessplugin.c. References ERR_FALSE, gamessdata::file, gamessdata::have_pcgamess, TRUE, gamessdata::version, and gamessdata::version_string.

int have_supported_gbasis (  void *    mydata )  [static]

Definition at line 4305 of file gamessplugin.c. References FALSE, gamessdata::gbasis, and TRUE.

int initialize_animated_mode (  void *    mydata )  [static]

Definition at line 1469 of file gamessplugin.c. References gamessdata::animated_mode, mode_data::current_mode_frame, FALSE, mode_data::mode_frames, mode_data::mode_num_frames, mode_data::mode_scaling, gamessdata::numatoms, PRINTERR, and TRUE.

void* open_gamess_read (  const char *    filename, const char *    filetype, int *    natoms )  [static]

Definition at line 55 of file gamessplugin.c. References gamessdata::basis_string, gamessdata::diffs, gamessdata::diffsp, FALSE, gamessdata::file, gamessdata::file_name, get_time, gamessdata::got_wavefunction, gamessdata::have_cart_hessian, have_gamess, gamessdata::have_internals, gamessdata::have_pcgamess, gamessdata::have_trajectory, gamessdata::have_volumetric, gamessdata::homo_index, gamessdata::memory, gamessdata::nangles, gamessdata::nbonds, gamessdata::ndfunc, gamessdata::ndiheds, gamessdata::nffunc, gamessdata::ngauss, gamessdata::nimag, gamessdata::nimprops, gamessdata::nintcoords, gamessdata::npfunc, gamessdata::num_scfenergies, gamessdata::num_shells, gamessdata::num_traj_points, parse_gamess_log_static, PRINTERR, gamessdata::runtyp, gamessdata::runtyp_string, gamessdata::scftyp_string, TRUE, gamessdata::version, and gamessdata::version_string. Referenced by VMDPLUGIN_init.

float orbital_at_grid_xyz (  void *    mydata, float *    wave_function, float    grid_size, float    grid_x, float    grid_y, float    grid_z )  [static]

Definition at line 4571 of file gamessplugin.c. References gamessdata::atomic_shells, gamessdata::basis, gamessdata::basis_counter, FALSE, gamessdata::numatoms, gamessdata::orbital_symmetry, gamessdata::shell_primitives, gamessdata::temporary, and TRUE.

int orbital_grid_driver (  void *    mydata )  [static]

Definition at line 3232 of file gamessplugin.c. References calculate_orbital, FALSE, get_system_dimensions, gamessdata::have_volumetric, and TRUE.

int parse_gamess_log_static (  void *    mydata, int *    natoms )  [static]

Definition at line 805 of file gamessplugin.c. References check_contrl, ENERGY, FALSE, find_homo, get_basis, get_gbasis, get_guess, get_initial_info, get_num_orbitals, get_proc_mem, get_runtitle, get_wavefunction, GRID, gamessdata::have_pcgamess, have_supported_gbasis, gamessdata::num_orbitals_A, gamessdata::num_orbitals_B, gamessdata::numatoms, orbital_grid_driver, gamessdata::runtyp, and TRUE.

void print_input_data (  void *    mydata )  [static]

Definition at line 899 of file gamessplugin.c. References ANGS_TO_BOHR, gamessdata::atomic_shells, gamessdata::basis, gamess_temp::charge, gamessdata::diffs, gamessdata::diffsp, gamessdata::gbasis, gamessdata::memory, gamessdata::multiplicity, gamessdata::ndfunc, gamessdata::nffunc, gamessdata::ngauss, gamessdata::npfunc, gamessdata::num_electrons, gamessdata::num_gauss_basis_funcs, gamessdata::num_orbitals_A, gamessdata::num_orbitals_B, gamessdata::num_shells, gamessdata::numatoms, gamessdata::orbital_symmetry, gamessdata::runtitle, gamessdata::shell_primitives, gamessdata::temporary, TORF, gamessdata::totalcharge, gamess_temp::type, gamess_temp::x, gamess_temp::y, and gamess_temp::z.

int read_gamess_structure (  void *    mydata, int *    optflags, molfile_atom_t *    atoms )  [static]

Definition at line 220 of file gamessplugin.c. References molfile_atom_t::chain, gamess_temp::charge, molfile_atom_t::charge, MOLFILE_NOOPTIONS, MOLFILE_SUCCESS, molfile_atom_t::name, gamessdata::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, gamessdata::temporary, molfile_atom_t::type, and gamess_temp::type. Referenced by VMDPLUGIN_init.

int read_next_timestep (  void *    mydata, int    natoms, molfile_timestep_t *    ts )  [static]

Definition at line 266 of file gamessplugin.c. References gamessdata::animated_mode, molfile_timestep_t::coords, mode_data::current_mode_frame, ENERGY, FALSE, get_trajectory, gamessdata::have_trajectory, HESSIAN, mode_data::mode_frames, mode_data::mode_num_frames, MOLFILE_ERROR, MOLFILE_SUCCESS, gamessdata::num_traj_points, OPTIMIZE, gamessdata::runtyp, SADPOINT, gamessdata::temporary, gamess_temp::x, gamess_temp::y, and gamess_temp::z. Referenced by VMDPLUGIN_init.

int read_orbital_data (  void *    mydata, int    set, float *    datablock, float *    colorblock )  [static]

Definition at line 471 of file gamessplugin.c. References MOLFILE_SUCCESS, gamessdata::orbital_grid, gamessdata::temporary, gamessdata::vol, molfile_volumetric_t::xsize, molfile_volumetric_t::ysize, and molfile_volumetric_t::zsize. Referenced by VMDPLUGIN_init.

int read_orbital_metadata (  void *    mydata, int *    nsets, molfile_volumetric_t **    metadata )  [static]

Definition at line 438 of file gamessplugin.c. References gamessdata::have_volumetric, MOLFILE_SUCCESS, and gamessdata::vol. Referenced by VMDPLUGIN_init.

float renorm_coefficient (  float    coefficient, float    exponent, char    orb )  [static]

Definition at line 2690 of file gamessplugin.c. References MY_PI.

VMDPLUGIN_API int VMDPLUGIN_fini (  void    )

Definition at line 780 of file gamessplugin.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init (  void    )

Definition at line 749 of file gamessplugin.c. References molfile_plugin_t::close_file_read, close_gamess_read, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, open_gamess_read, read_gamess_structure, read_next_timestep, molfile_plugin_t::read_next_timestep, read_orbital_data, read_orbital_metadata, molfile_plugin_t::read_qm_metadata, molfile_plugin_t::read_qm_rundata, molfile_plugin_t::read_structure, molfile_plugin_t::read_volumetric_data, molfile_plugin_t::read_volumetric_metadata, vmdplugin_ABIVERSION, VMDPLUGIN_API, VMDPLUGIN_SUCCESS, and VMDPLUGIN_THREADSAFE.

VMDPLUGIN_API int VMDPLUGIN_register (  void *    v, vmdplugin_register_cb    cb )

Definition at line 775 of file gamessplugin.c. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

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Variable Documentation

molfile_plugin_t plugin [static]

Definition at line 746 of file gamessplugin.c.

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