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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
int	have_pcgamess
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_t *	vol
float *	basis
int *	basis_counter
int	num_basis_funcs
int *	atomic_shells
int	num_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_temp *	temporary
mode_data *	animated_mode
int	have_trajectory
int	num_traj_points

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Member Data Documentation

double* gamessdata::angle_force_const

Definition at line 409 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::angles

Definition at line 399 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

mode_data* gamessdata::animated_mode

Definition at line 558 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 343 of file gamessplugin.h. Referenced by close_gamess_read, and get_initial_info.

int* gamessdata::atomic_shells

Definition at line 489 of file gamessplugin.h. Referenced by close_gamess_read, get_basis, orbital_at_grid_xyz, and print_input_data.

float* gamessdata::basis

Definition at line 482 of file gamessplugin.h. Referenced by close_gamess_read, get_basis, orbital_at_grid_xyz, and print_input_data.

int* gamessdata::basis_counter

Definition at line 483 of file gamessplugin.h. Referenced by close_gamess_read, get_basis, and orbital_at_grid_xyz.

char gamessdata::basis_string[BUFSIZ]

Definition at line 304 of file gamessplugin.h. Referenced by get_gbasis, and open_gamess_read.

double* gamessdata::bond_force_const

Definition at line 408 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::bonds

Definition at line 398 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::carthessian

Definition at line 417 of file gamessplugin.h. Referenced by close_gamess_read, and get_cart_hessian.

int gamessdata::diffs

Definition at line 310 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

int gamessdata::diffsp

Definition at line 311 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

double* gamessdata::dihedral_force_const

Definition at line 410 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::dihedrals

Definition at line 400 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::esp_charges

Definition at line 374 of file gamessplugin.h. Referenced by close_gamess_read, and get_initial_info.

FILE* gamessdata::file

Definition at line 298 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 334 of file gamessplugin.h. Referenced by open_gamess_read.

char gamessdata::gbasis[10]

Definition at line 302 of file gamessplugin.h. Referenced by get_gbasis, have_supported_gbasis, and print_input_data.

char gamessdata::geometry[BUFSIZ]

Definition at line 315 of file gamessplugin.h. Referenced by check_contrl.

int gamessdata::got_wavefunction

Definition at line 534 of file gamessplugin.h. Referenced by get_wavefunction, and open_gamess_read.

char gamessdata::guess[BUFSIZ]

Definition at line 316 of file gamessplugin.h. Referenced by get_guess.

int gamessdata::have_cart_hessian

Definition at line 388 of file gamessplugin.h. Referenced by get_initial_info, and open_gamess_read.

int gamessdata::have_esp

Definition at line 377 of file gamessplugin.h. Referenced by get_initial_info.

int gamessdata::have_internals

Definition at line 384 of file gamessplugin.h. Referenced by get_initial_info, and open_gamess_read.

int gamessdata::have_mulliken

Definition at line 376 of file gamessplugin.h. Referenced by get_initial_info.

int gamessdata::have_pcgamess

Definition at line 327 of file gamessplugin.h. Referenced by get_proc_mem, have_gamess, open_gamess_read, and parse_gamess_log_static.

int gamessdata::have_trajectory

Definition at line 563 of file gamessplugin.h. Referenced by open_gamess_read, and read_next_timestep.

int gamessdata::have_volumetric

Definition at line 464 of file gamessplugin.h. Referenced by open_gamess_read, orbital_grid_driver, and read_orbital_metadata.

int gamessdata::homo_index

Definition at line 523 of file gamessplugin.h. Referenced by calculate_orbital, find_homo, and open_gamess_read.

double* gamessdata::improper_force_const

Definition at line 411 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

int* gamessdata::impropers

Definition at line 401 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::intensities

Definition at line 358 of file gamessplugin.h. Referenced by close_gamess_read, and get_normal_modes.

double* gamessdata::internal_coordinates

Definition at line 403 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

double* gamessdata::inthessian

Definition at line 423 of file gamessplugin.h. Referenced by close_gamess_read, and get_int_coords.

char gamessdata::memory[256]

Definition at line 363 of file gamessplugin.h. Referenced by get_proc_mem, open_gamess_read, and print_input_data.

double* gamessdata::mulliken_charges

Definition at line 372 of file gamessplugin.h. Referenced by close_gamess_read, and get_initial_info.

int gamessdata::multiplicity

Definition at line 347 of file gamessplugin.h. Referenced by get_num_orbitals, and print_input_data.

int gamessdata::nangles

Definition at line 394 of file gamessplugin.h. Referenced by get_int_coords, and open_gamess_read.

int gamessdata::nbonds

Definition at line 393 of file gamessplugin.h. Referenced by get_int_coords, and open_gamess_read.

int gamessdata::ndfunc

Definition at line 308 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

int gamessdata::ndiheds

Definition at line 395 of file gamessplugin.h. Referenced by get_int_coords, and open_gamess_read.

int gamessdata::nffunc

Definition at line 309 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

int gamessdata::ngauss

Definition at line 305 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

int gamessdata::nimag

Definition at line 349 of file gamessplugin.h. Referenced by get_normal_modes, and open_gamess_read.

int* gamessdata::nimag_modes

Definition at line 350 of file gamessplugin.h.

int gamessdata::nimprops

Definition at line 396 of file gamessplugin.h. Referenced by get_int_coords, and open_gamess_read.

int gamessdata::nintcoords

Definition at line 392 of file gamessplugin.h. Referenced by get_int_coords, and open_gamess_read.

double* gamessdata::normal_modes

Definition at line 360 of file gamessplugin.h. Referenced by animate_normal_mode, close_gamess_read, and get_normal_modes.

int gamessdata::npfunc

Definition at line 307 of file gamessplugin.h. Referenced by get_gbasis, open_gamess_read, and print_input_data.

int gamessdata::nproc

Definition at line 362 of file gamessplugin.h. Referenced by get_proc_mem.

int gamessdata::num_basis_funcs

Definition at line 484 of file gamessplugin.h. Referenced by get_basis.

int gamessdata::num_electrons

Definition at line 348 of file gamessplugin.h. Referenced by get_num_orbitals, and print_input_data.

int gamessdata::num_gauss_basis_funcs

Definition at line 526 of file gamessplugin.h. Referenced by calculate_orbital, get_num_orbitals, get_wavefunction, and print_input_data.

int gamessdata::num_gridpoints

Definition at line 458 of file gamessplugin.h. Referenced by calculate_orbital.

int gamessdata::num_orbitals_A

Definition at line 518 of file gamessplugin.h. Referenced by get_num_orbitals, parse_gamess_log_static, and print_input_data.

int gamessdata::num_orbitals_B

Definition at line 519 of file gamessplugin.h. Referenced by get_num_orbitals, parse_gamess_log_static, and print_input_data.

int gamessdata::num_scfenergies

Definition at line 352 of file gamessplugin.h. Referenced by get_initial_info, get_trajectory, and open_gamess_read.

int gamessdata::num_shells

Definition at line 493 of file gamessplugin.h. Referenced by get_basis, open_gamess_read, and print_input_data.

int gamessdata::num_traj_points

Definition at line 567 of file gamessplugin.h. Referenced by get_trajectory, open_gamess_read, and read_next_timestep.

int gamessdata::numatoms

Definition at line 299 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, print_input_data, and read_gamess_structure.

int gamessdata::orbital_counter

Definition at line 539 of file gamessplugin.h. Referenced by find_homo, and get_wavefunction.

float* gamessdata::orbital_energy

Definition at line 514 of file gamessplugin.h. Referenced by close_gamess_read, find_homo, and get_wavefunction.

float* gamessdata::orbital_grid

Definition at line 451 of file gamessplugin.h. Referenced by calculate_orbital, close_gamess_read, and read_orbital_data.

char* gamessdata::orbital_symmetry

Definition at line 503 of file gamessplugin.h. Referenced by close_gamess_read, get_basis, orbital_at_grid_xyz, and print_input_data.

char gamessdata::runtitle[BUFSIZ]

Definition at line 313 of file gamessplugin.h. Referenced by get_runtitle, and print_input_data.

int gamessdata::runtyp

Definition at line 300 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 301 of file gamessplugin.h. Referenced by check_contrl, and open_gamess_read.

double* gamessdata::scfenergies

Definition at line 353 of file gamessplugin.h. Referenced by check_contrl, close_gamess_read, get_initial_info, and get_trajectory.

int gamessdata::scftyp

Definition at line 340 of file gamessplugin.h. Referenced by check_contrl.

char gamessdata::scftyp_string[BUFSIZ]

Definition at line 342 of file gamessplugin.h. Referenced by check_contrl, and open_gamess_read.

int* gamessdata::shell_primitives

Definition at line 498 of file gamessplugin.h. Referenced by close_gamess_read, get_basis, orbital_at_grid_xyz, and print_input_data.

float* gamessdata::system_center

Definition at line 449 of file gamessplugin.h. Referenced by calculate_orbital, close_gamess_read, and get_system_dimensions.

float* gamessdata::system_dimensions

Definition at line 447 of file gamessplugin.h. Referenced by calculate_orbital, close_gamess_read, and get_system_dimensions.

gamess_temp* gamessdata::temporary

Definition at line 553 of file gamessplugin.h. Referenced by animate_normal_mode, close_gamess_read, get_initial_info, get_system_dimensions, orbital_at_grid_xyz, print_input_data, read_gamess_structure, read_next_timestep, and read_orbital_data.

int gamessdata::totalcharge

Definition at line 346 of file gamessplugin.h. Referenced by get_num_orbitals, and print_input_data.

int gamessdata::version

Definition at line 319 of file gamessplugin.h. Referenced by get_trajectory, have_gamess, and open_gamess_read.

char gamessdata::version_string[BUFSIZ]

Definition at line 318 of file gamessplugin.h. Referenced by have_gamess, and open_gamess_read.

molfile_volumetric_t* gamessdata::vol

Definition at line 469 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 509 of file gamessplugin.h. Referenced by calculate_orbital, close_gamess_read, and get_wavefunction.

double* gamessdata::wavenumbers

Definition at line 355 of file gamessplugin.h. Referenced by close_gamess_read, and get_normal_modes.

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

• gamessplugin.h

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