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gamessdata Struct Reference

#include <gamessplugin.h>

List of all members.

Public Attributes

FILE * file
int numatoms
int runtyp
char runtyp_string [BUFSIZ]
char gbasis [10]
char basis_string [BUFSIZ]
int ngauss
int npfunc
int ndfunc
int nffunc
int diffs
int diffsp
char runtitle [BUFSIZ]
char geometry [BUFSIZ]
char guess [BUFSIZ]
char version_string [BUFSIZ]
int version
char * file_name
int scftyp
char scftyp_string [BUFSIZ]
int * atomic_number
int totalcharge
int multiplicity
int num_electrons
int nimag
int * nimag_modes
int num_scfenergies
double * scfenergies
double * wavenumbers
double * intensities
double * normal_modes
int nproc
char memory [256]
double * mulliken_charges
double * esp_charges
int have_mulliken
int have_esp
int have_internals
int have_cart_hessian
int nintcoords
int nbonds
int nangles
int ndiheds
int nimprops
int * bonds
int * angles
int * dihedrals
int * impropers
double * internal_coordinates
double * bond_force_const
double * angle_force_const
double * dihedral_force_const
double * improper_force_const
double * carthessian
double * inthessian
float * system_dimensions
float * system_center
float * orbital_grid
int num_gridpoints
int have_volumetric
molfile_volumetric_tvol
float * basis
int * basis_counter
int num_basis_funcs
int * atomic_shells
int * shell_primitives
char * orbital_symmetry
float * wave_function
float * orbital_energy
int num_orbitals_A
int num_orbitals_B
int homo_index
int num_gauss_basis_funcs
int got_wavefunction
int orbital_counter
gamess_temptemporary
mode_dataanimated_mode
int have_trajectory
int num_traj_points


Member Data Documentation

double* gamessdata::angle_force_const
 

Definition at line 402 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::angles
 

Definition at line 392 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

mode_data* gamessdata::animated_mode
 

Definition at line 547 of file gamessplugin.h.

Referenced by animate_normal_mode, close_gamess_read, initialize_animated_mode, and read_next_timestep.

int* gamessdata::atomic_number
 

Definition at line 336 of file gamessplugin.h.

Referenced by close_gamess_read, and get_initial_info.

int* gamessdata::atomic_shells
 

Definition at line 482 of file gamessplugin.h.

Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

float* gamessdata::basis
 

Definition at line 475 of file gamessplugin.h.

Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

int* gamessdata::basis_counter
 

Definition at line 476 of file gamessplugin.h.

Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

char gamessdata::basis_string[BUFSIZ]
 

Definition at line 302 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

double* gamessdata::bond_force_const
 

Definition at line 401 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::bonds
 

Definition at line 391 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::carthessian
 

Definition at line 410 of file gamessplugin.h.

Referenced by close_gamess_read, and get_cart_hessian.

int gamessdata::diffs
 

Definition at line 308 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

int gamessdata::diffsp
 

Definition at line 309 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

double* gamessdata::dihedral_force_const
 

Definition at line 403 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::dihedrals
 

Definition at line 393 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::esp_charges
 

Definition at line 367 of file gamessplugin.h.

Referenced by close_gamess_read, and get_initial_info.

FILE* gamessdata::file
 

Definition at line 296 of file gamessplugin.h.

Referenced by atomic_basis, check_contrl, close_gamess_read, 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, have_gamess, and open_gamess_read.

char* gamessdata::file_name
 

Definition at line 327 of file gamessplugin.h.

Referenced by open_gamess_read.

char gamessdata::gbasis[10]
 

Definition at line 300 of file gamessplugin.h.

Referenced by get_gbasis, and have_supported_gbasis.

char gamessdata::geometry[BUFSIZ]
 

Definition at line 313 of file gamessplugin.h.

Referenced by check_contrl.

int gamessdata::got_wavefunction
 

Definition at line 523 of file gamessplugin.h.

Referenced by get_wavefunction, and open_gamess_read.

char gamessdata::guess[BUFSIZ]
 

Definition at line 314 of file gamessplugin.h.

Referenced by get_guess.

int gamessdata::have_cart_hessian
 

Definition at line 381 of file gamessplugin.h.

Referenced by get_initial_info, and open_gamess_read.

int gamessdata::have_esp
 

Definition at line 370 of file gamessplugin.h.

Referenced by get_initial_info.

int gamessdata::have_internals
 

Definition at line 377 of file gamessplugin.h.

Referenced by get_initial_info, and open_gamess_read.

int gamessdata::have_mulliken
 

Definition at line 369 of file gamessplugin.h.

Referenced by get_initial_info.

int gamessdata::have_trajectory
 

Definition at line 552 of file gamessplugin.h.

Referenced by open_gamess_read, and read_next_timestep.

int gamessdata::have_volumetric
 

Definition at line 457 of file gamessplugin.h.

Referenced by open_gamess_read, orbital_grid_driver, and read_orbital_metadata.

int gamessdata::homo_index
 

Definition at line 512 of file gamessplugin.h.

Referenced by calculate_orbital, find_homo, and open_gamess_read.

double* gamessdata::improper_force_const
 

Definition at line 404 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::impropers
 

Definition at line 394 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::intensities
 

Definition at line 351 of file gamessplugin.h.

Referenced by close_gamess_read, and get_normal_modes.

double* gamessdata::internal_coordinates
 

Definition at line 396 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::inthessian
 

Definition at line 416 of file gamessplugin.h.

Referenced by close_gamess_read, and get_int_coords.

char gamessdata::memory[256]
 

Definition at line 356 of file gamessplugin.h.

Referenced by get_proc_mem, and open_gamess_read.

double* gamessdata::mulliken_charges
 

Definition at line 365 of file gamessplugin.h.

Referenced by close_gamess_read, and get_initial_info.

int gamessdata::multiplicity
 

Definition at line 340 of file gamessplugin.h.

Referenced by get_num_orbitals.

int gamessdata::nangles
 

Definition at line 387 of file gamessplugin.h.

Referenced by get_int_coords.

int gamessdata::nbonds
 

Definition at line 386 of file gamessplugin.h.

Referenced by get_int_coords.

int gamessdata::ndfunc
 

Definition at line 306 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

int gamessdata::ndiheds
 

Definition at line 388 of file gamessplugin.h.

Referenced by get_int_coords.

int gamessdata::nffunc
 

Definition at line 307 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

int gamessdata::ngauss
 

Definition at line 303 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

int gamessdata::nimag
 

Definition at line 342 of file gamessplugin.h.

Referenced by get_normal_modes, and open_gamess_read.

int* gamessdata::nimag_modes
 

Definition at line 343 of file gamessplugin.h.

int gamessdata::nimprops
 

Definition at line 389 of file gamessplugin.h.

Referenced by get_int_coords.

int gamessdata::nintcoords
 

Definition at line 385 of file gamessplugin.h.

Referenced by get_int_coords.

double* gamessdata::normal_modes
 

Definition at line 353 of file gamessplugin.h.

Referenced by animate_normal_mode, close_gamess_read, and get_normal_modes.

int gamessdata::npfunc
 

Definition at line 305 of file gamessplugin.h.

Referenced by get_gbasis, and open_gamess_read.

int gamessdata::nproc
 

Definition at line 355 of file gamessplugin.h.

Referenced by get_proc_mem.

int gamessdata::num_basis_funcs
 

Definition at line 477 of file gamessplugin.h.

Referenced by get_basis.

int gamessdata::num_electrons
 

Definition at line 341 of file gamessplugin.h.

Referenced by get_num_orbitals.

int gamessdata::num_gauss_basis_funcs
 

Definition at line 515 of file gamessplugin.h.

Referenced by calculate_orbital, get_num_orbitals, and get_wavefunction.

int gamessdata::num_gridpoints
 

Definition at line 451 of file gamessplugin.h.

Referenced by calculate_orbital.

int gamessdata::num_orbitals_A
 

Definition at line 507 of file gamessplugin.h.

Referenced by get_num_orbitals, and parse_gamess_log_static.

int gamessdata::num_orbitals_B
 

Definition at line 508 of file gamessplugin.h.

Referenced by get_num_orbitals, and parse_gamess_log_static.

int gamessdata::num_scfenergies
 

Definition at line 345 of file gamessplugin.h.

Referenced by get_initial_info, get_trajectory, and open_gamess_read.

int gamessdata::num_traj_points
 

Definition at line 556 of file gamessplugin.h.

Referenced by get_trajectory, open_gamess_read, and read_next_timestep.

int gamessdata::numatoms
 

Definition at line 297 of file gamessplugin.h.

Referenced by animate_normal_mode, get_basis, get_cart_hessian, get_initial_info, get_normal_modes, get_system_dimensions, initialize_animated_mode, orbital_at_grid_xyz, parse_gamess_log_static, and read_gamess_structure.

int gamessdata::orbital_counter
 

Definition at line 528 of file gamessplugin.h.

Referenced by find_homo, and get_wavefunction.

float* gamessdata::orbital_energy
 

Definition at line 503 of file gamessplugin.h.

Referenced by close_gamess_read, find_homo, and get_wavefunction.

float* gamessdata::orbital_grid
 

Definition at line 444 of file gamessplugin.h.

Referenced by calculate_orbital, close_gamess_read, and read_orbital_data.

char* gamessdata::orbital_symmetry
 

Definition at line 492 of file gamessplugin.h.

Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

char gamessdata::runtitle[BUFSIZ]
 

Definition at line 311 of file gamessplugin.h.

Referenced by get_runtitle.

int gamessdata::runtyp
 

Definition at line 298 of file gamessplugin.h.

Referenced by check_contrl, close_gamess_read, get_initial_info, open_gamess_read, parse_gamess_log_static, and read_next_timestep.

char gamessdata::runtyp_string[BUFSIZ]
 

Definition at line 299 of file gamessplugin.h.

Referenced by check_contrl, and open_gamess_read.

double* gamessdata::scfenergies
 

Definition at line 346 of file gamessplugin.h.

Referenced by check_contrl, close_gamess_read, get_initial_info, and get_trajectory.

int gamessdata::scftyp
 

Definition at line 333 of file gamessplugin.h.

Referenced by check_contrl.

char gamessdata::scftyp_string[BUFSIZ]
 

Definition at line 335 of file gamessplugin.h.

Referenced by check_contrl, and open_gamess_read.

int* gamessdata::shell_primitives
 

Definition at line 487 of file gamessplugin.h.

Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

float* gamessdata::system_center
 

Definition at line 442 of file gamessplugin.h.

Referenced by calculate_orbital, close_gamess_read, and get_system_dimensions.

float* gamessdata::system_dimensions
 

Definition at line 440 of file gamessplugin.h.

Referenced by calculate_orbital, close_gamess_read, and get_system_dimensions.

gamess_temp* gamessdata::temporary
 

Definition at line 542 of file gamessplugin.h.

Referenced by animate_normal_mode, close_gamess_read, get_initial_info, get_system_dimensions, orbital_at_grid_xyz, read_gamess_structure, read_next_timestep, and read_orbital_data.

int gamessdata::totalcharge
 

Definition at line 339 of file gamessplugin.h.

Referenced by get_num_orbitals.

int gamessdata::version
 

Definition at line 317 of file gamessplugin.h.

Referenced by get_trajectory, have_gamess, and open_gamess_read.

char gamessdata::version_string[BUFSIZ]
 

Definition at line 316 of file gamessplugin.h.

Referenced by have_gamess, and open_gamess_read.

molfile_volumetric_t* gamessdata::vol
 

Definition at line 462 of file gamessplugin.h.

Referenced by calculate_orbital, close_gamess_read, read_orbital_data, and read_orbital_metadata.

float* gamessdata::wave_function
 

Definition at line 498 of file gamessplugin.h.

Referenced by calculate_orbital, close_gamess_read, and get_wavefunction.

double* gamessdata::wavenumbers
 

Definition at line 348 of file gamessplugin.h.

Referenced by close_gamess_read, and get_normal_modes.


The documentation for this struct was generated from the following file:
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