#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; |
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) |
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 | gamessplugin |
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Definition at line 45 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. |
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Definition at line 28 of file gamessplugin.c. Referenced by parse_gamess_log_static. |
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Definition at line 38 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. |
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Definition at line 1210 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. |
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Definition at line 2425 of file gamessplugin.c. References eatline, ERR_FALSE, gamessdata::file, MOLFILE_ERROR, and renorm_coefficient. |
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Definition at line 3966 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. |
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Definition at line 4152 of file gamessplugin.c. Referenced by check_contrl. |
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Definition at line 4175 of file gamessplugin.c. Referenced by get_runtitle. |
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Definition at line 2864 of file gamessplugin.c. References gamessdata::homo_index, gamessdata::orbital_counter, gamessdata::orbital_energy, and TRUE. |
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Definition at line 2201 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::numatoms, gamessdata::orbital_symmetry, PRINTERR, gamessdata::shell_primitives, and TRUE. |
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Definition at line 1636 of file gamessplugin.c. References gamessdata::carthessian, eatline, ERR_FALSE, FALSE, gamessdata::file, gamessdata::numatoms, PRINTERR, and TRUE. |
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Definition at line 3690 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. |
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Definition at line 2150 of file gamessplugin.c. References eatline, ERR_FALSE, gamessdata::file, gamessdata::guess, and TRUE. |
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Definition at line 1294 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. |
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Definition at line 2605 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. |
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Definition at line 3551 of file gamessplugin.c. References eatline, ERR_FALSE, gamessdata::file, gamessdata::memory, gamessdata::nproc, and TRUE. |
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Definition at line 3898 of file gamessplugin.c. References chop_string_nl, eatline, ERR_FALSE, gamessdata::file, gamessdata::runtitle, and TRUE. |
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Definition at line 3448 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. |
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Definition at line 4122 of file gamessplugin.c. |
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Definition at line 701 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. |
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Definition at line 2710 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. |
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Definition at line 3623 of file gamessplugin.c. References ERR_FALSE, gamessdata::file, TRUE, gamessdata::version, and gamessdata::version_string. |
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Definition at line 3937 of file gamessplugin.c. References FALSE, gamessdata::gbasis, and TRUE. |
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Definition at line 1161 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. |
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Definition at line 4197 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. |
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Definition at line 2919 of file gamessplugin.c. References calculate_orbital, FALSE, get_system_dimensions, gamessdata::have_volumetric, and TRUE. |
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Definition at line 607 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, have_supported_gbasis, gamessdata::num_orbitals_A, gamessdata::num_orbitals_B, gamessdata::numatoms, orbital_grid_driver, gamessdata::runtyp, and TRUE. |
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Definition at line 209 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. |
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Definition at line 460 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. |
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Definition at line 427 of file gamessplugin.c. References gamessdata::have_volumetric, MOLFILE_SUCCESS, and gamessdata::vol. |
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Definition at line 2378 of file gamessplugin.c. References MY_PI. |
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Definition at line 582 of file gamessplugin.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 573 of file gamessplugin.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 577 of file gamessplugin.c. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "gamess", "GAMESS", "Markus Dittrich", 0, 3, VMDPLUGIN_THREADSAFE, "log", open_gamess_read, read_gamess_structure, 0, read_next_timestep, close_gamess_read, 0, 0, 0, 0, read_orbital_metadata, read_orbital_data } Definition at line 549 of file gamessplugin.c. |