Main Page Namespace List Class Hierarchy Alphabetical List Compound List File List Namespace Members Compound Members File Members Related Pages

gamessplugin.c File Reference

#include <stdlib.h>
#include <stdarg.h>
#include <string.h>
#include <ctype.h>
#include <errno.h>
#include <time.h>
#include "qmplugin.h"
#include "unit_conversion.h"
#include "periodic_table.h"

Define Documentation

#define ANGSTROM 0

Definition at line 159 of file gamessplugin.c.

#define BOHR 1

Definition at line 160 of file gamessplugin.c.
Referenced by get_coordinates, and get_fmoxyz.

#define FIREFLY8POST6695 4

Definition at line 192 of file gamessplugin.c.
Referenced by analyze_traj, and have_gamess.

#define FIREFLY8PRE6695 3

Definition at line 191 of file gamessplugin.c.
Referenced by analyze_traj, and have_gamess.

#define FOUND 1

Definition at line 184 of file gamessplugin.c.
Referenced by analyze_traj, get_basis, get_basis_options, get_cart_hessian, get_esp_charges, get_final_gradient, get_gradient, get_guess_options, get_input_structure, get_int_coords, get_int_hessian, get_mcscf, get_population, get_runtitle, get_symmetry, and get_traj_frame.

#define GAMESSPOST20050627 2

Definition at line 190 of file gamessplugin.c.
Referenced by analyze_traj, and have_gamess.

#define GAMESSPRE20050627 1

Definition at line 189 of file gamessplugin.c.
Referenced by analyze_traj, and have_gamess.

#define GAMESSUNKNOWN 0

Definition at line 188 of file gamessplugin.c.
Referenced by open_gamess_read.

#define GET_LINE ( x,
y ) if (!fgets(x, sizeof(x), y)) return FALSE

Definition at line 180 of file gamessplugin.c.

#define NOTFOUND 0

Definition at line 183 of file gamessplugin.c.

#define PRINTERR (void)(0)

Definition at line 173 of file gamessplugin.c.
Referenced by fill_basis_arrays, get_cart_hessian, get_esp_charges, get_final_gradient, get_gradient, get_int_coords, get_int_hessian, get_normal_modes, get_population, get_wavefunction, and open_gamess_read.

#define STOPPED 2

Definition at line 185 of file gamessplugin.c.

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

Definition at line 995 of file gamessplugin.c.

Function Documentation

int analyze_traj ( qmdata_t * ,

gmsdata *

) [static]

Definition at line 3131 of file gamessplugin.c.
References eatline, qmdata_t::end_of_traj, qmdata_t::file, qmdata_t::filepos_array, FIREFLY8POST6695, FIREFLY8PRE6695, FOUND, GAMESSPOST20050627, GAMESSPRE20050627, GET_LINE, goto_keyline, have_keyline, qmdata_t::max_opt_steps, MOLFILE_QMSTATUS_FILE_TRUNCATED, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_OPT_NOT_CONV, MOLFILE_QMSTATUS_SCF_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, qmdata_t::num_frames, qmdata_t::opt_tol, pass_keyline, qmdata_t::qm_timestep, qmdata_t::runtype, qmdata_t::status, trimleft, and gmsdata::version.

int check_add_wavefunctions ( qmdata_t * data,

qm_timestep_t * ts

) [static]

Definition at line 3462 of file gamessplugin.c.
References add_wavefunction, del_wavefunction, qm_wavefunction_t::energy, qm_wavefunction_t::exci, get_wavefunction, qm_wavefunction_t::info, MOLFILE_BUFSIZ, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_UHF, MOLFILE_WAVE_CANON, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::num_frames_read, qm_wavefunction_t::num_orbitals, qm_timestep_t::num_scfiter, qm_timestep_t::numwave, replace_wavefunction, qm_timestep_t::scfenergies, qmdata_t::scftype, qm_wavefunction_t::spin, qm_wavefunction_t::type, and qm_timestep_t::wave.

void close_gamess_read ( void * mydata ) [static]

Definition at line 839 of file gamessplugin.c.
References qmdata_t::angle_force_const, qmdata_t::angles, qmdata_t::angular_momentum, qmdata_t::atomicnum_per_basisatom, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, qmdata_t::bond_force_const, qmdata_t::bonds, qmdata_t::carthessian, qmdata_t::dihedral_force_const, qmdata_t::dihedrals, qm_timestep_t::esp_charges, qmdata_t::file, qmdata_t::filepos_array, qmdata_t::format_specific_data, qm_timestep_t::gradient, qmdata_t::imag_modes, qmdata_t::improper_force_const, qmdata_t::impropers, qmdata_t::intensities, qmdata_t::internal_coordinates, qmdata_t::inthessian, qm_timestep_t::lowdin_charges, qm_timestep_t::mulliken_charges, qmdata_t::normal_modes, qmdata_t::num_basis_atoms, qmdata_t::num_frames, qmdata_t::num_prim_per_shell, qmdata_t::num_shells_per_atom, basis_atom_t::numshells, qm_timestep_t::numwave, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, shell_t::prim, qmdata_t::qm_timestep, qm_timestep_t::scfenergies, basis_atom_t::shell, qmdata_t::shell_types, qm_timestep_t::wave, qm_wavefunction_t::wave_coeffs, and qmdata_t::wavenumbers.
Referenced by VMDPLUGIN_init.

int fill_basis_arrays ( qmdata_t * ) [static]

Definition at line 2634 of file gamessplugin.c.
References qm_atom_t::atomicnum, basis_atom_t::atomicnum, qmdata_t::atomicnum_per_basisatom, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, prim_t::contraction_coeff, prim_t::exponent, qmdata_t::format_specific_data, gmsdata::have_fmo, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_prim_per_shell, qmdata_t::num_shells, qmdata_t::num_shells_per_atom, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, shell_t::prim, PRINTERR, basis_atom_t::shell, qmdata_t::shell_types, shell_t::type, and qm_atom_t::type.

int get_basis ( qmdata_t * ) [static]

Definition at line 2427 of file gamessplugin.c.
References qmdata_t::basis_set, eatline, qmdata_t::file, fill_basis_arrays, qmdata_t::format_specific_data, FOUND, qmdata_t::gbasis, GET_LINE, gmsdata::have_pcgamess, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_shells, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, pass_keyline, shell_t::prim, read_shell_primitives, basis_atom_t::shell, shelltype_int, and shell_t::type.

int get_basis_options ( qmdata_t * ) [static]

Definition at line 1289 of file gamessplugin.c.
References qmdata_t::basis_string, eatline, qmdata_t::file, FOUND, qmdata_t::gbasis, GET_LINE, and pass_keyline.

int get_basis_stats ( qmdata_t * ) [static]

Definition at line 2254 of file gamessplugin.c.
References qmdata_t::file, qmdata_t::format_specific_data, GET_LINE, gmsdata::have_pcgamess, qmdata_t::multiplicity, qmdata_t::num_electrons, qmdata_t::num_occupied_A, qmdata_t::num_occupied_B, pass_keyline, qmdata_t::totalcharge, and qmdata_t::wavef_size.
Referenced by parse_static_data.

int get_cart_hessian ( qmdata_t * ) [static]

Definition at line 4345 of file gamessplugin.c.
References qmdata_t::carthessian, eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::have_cart_hessian, qmdata_t::numatoms, pass_keyline, and PRINTERR.
Referenced by get_final_properties.

int get_contrl ( qmdata_t * ) [static]

Definition at line 1853 of file gamessplugin.c.
References CI_ALDET, CI_CIS, CI_FSOCI, CI_GENCI, CI_GUGA, CI_NONE, CI_ORMAS, CI_UNKNOWN, qmdata_t::citype, eatline, qmdata_t::file, qmdata_t::geometry, GET_LINE, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_RUNTYPE_UNKNOWN, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_NONE, MOLFILE_SCFTYPE_RHF, MOLFILE_SCFTYPE_ROHF, MOLFILE_SCFTYPE_UHF, qmdata_t::mplevel, pass_keyline, qmdata_t::runtype, and qmdata_t::scftype.

int get_contrl_firefly ( qmdata_t * ) [static]

Definition at line 1711 of file gamessplugin.c.
References CI_ALDET, CI_CIS, CI_FSOCI, CI_GENCI, CI_GUGA, CI_NONE, CI_ORMAS, CI_UNKNOWN, qmdata_t::citype, eatline, qmdata_t::file, qmdata_t::geometry, GET_LINE, MOLFILE_RUNTYPE_ENERGY, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_RUNTYPE_UNKNOWN, MOLFILE_SCFTYPE_GVB, MOLFILE_SCFTYPE_MCSCF, MOLFILE_SCFTYPE_NONE, MOLFILE_SCFTYPE_RHF, MOLFILE_SCFTYPE_ROHF, MOLFILE_SCFTYPE_UHF, qmdata_t::mplevel, pass_keyline, qmdata_t::runtype, qmdata_t::scftype, and trimright.
Referenced by parse_static_data.

int get_coordinates ( FILE * file,

qm_atom_t ** atoms,

int unit,

int * numatoms

) [static]

Definition at line 1578 of file gamessplugin.c.
References qm_atom_t::atomicnum, BOHR, BOHR_TO_ANGS, GET_LINE, qm_atom_t::type, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

int get_esp_charges ( qmdata_t * data ) [static]

Definition at line 4030 of file gamessplugin.c.
References eatline, qm_timestep_t::esp_charges, qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::have_esp, qmdata_t::num_frames, qmdata_t::numatoms, pass_keyline, PRINTERR, and qmdata_t::qm_timestep.
Referenced by get_final_info, and get_final_properties.

int get_final_gradient ( qmdata_t * ,

qm_timestep_t * ts

) [static]

Definition at line 4134 of file gamessplugin.c.
References qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::gradient, qmdata_t::numatoms, pass_keyline, and PRINTERR.
Referenced by get_final_properties.

int get_final_properties ( qmdata_t * ) [static]

Definition at line 2139 of file gamessplugin.c.
References qmdata_t::end_of_traj, qmdata_t::file, get_cart_hessian, get_esp_charges, get_final_gradient, get_int_hessian, get_normal_modes, get_population, qm_timestep_t::have_mulliken, MOLFILE_RUNTYPE_GRADIENT, MOLFILE_RUNTYPE_HESSIAN, qmdata_t::num_frames, qmdata_t::qm_timestep, read_localized_orbitals, and qmdata_t::runtype.
Referenced by parse_static_data.

int get_fmoxyz ( FILE * file,

qm_atom_t ** atoms,

int unit,

int * numatoms

) [static]

Definition at line 1646 of file gamessplugin.c.
References qm_atom_t::atomicnum, BOHR, BOHR_TO_ANGS, GET_LINE, get_pte_idx_from_string, qm_atom_t::type, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.
Referenced by get_input_structure.

int get_gradient ( qmdata_t * ,

qm_timestep_t * ts

) [static]

Definition at line 4078 of file gamessplugin.c.
References eatline, qmdata_t::file, FOUND, GET_LINE, goto_keyline, qm_timestep_t::gradient, qmdata_t::numatoms, and PRINTERR.
Referenced by get_traj_frame.

int get_guess_options ( qmdata_t * ) [static]

Definition at line 2378 of file gamessplugin.c.
References eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::guess, and pass_keyline.
Referenced by parse_static_data.

int get_input_structure ( qmdata_t * data,

gmsdata * gms

) [static]

Definition at line 1465 of file gamessplugin.c.
References qmdata_t::atoms, eatline, qmdata_t::file, FOUND, get_coordinates, get_fmoxyz, GET_LINE, goto_keyline, gmsdata::have_fmo, qmdata_t::num_frames_read, qmdata_t::numatoms, and pass_keyline.

int get_int_coords ( qmdata_t * ) [static]

Definition at line 4433 of file gamessplugin.c.
References qmdata_t::angles, qmdata_t::bonds, qmdata_t::dihedrals, eatline, qmdata_t::file, FOUND, GET_LINE, qmdata_t::have_internals, qmdata_t::impropers, qmdata_t::internal_coordinates, qmdata_t::nangles, qmdata_t::nbonds, qmdata_t::ndiheds, qmdata_t::nimprops, qmdata_t::nintcoords, pass_keyline, and PRINTERR.
Referenced by parse_static_data.

int get_int_hessian ( qmdata_t * ) [static]

Definition at line 4589 of file gamessplugin.c.
References qmdata_t::angle_force_const, qmdata_t::angles, BOHR_TO_ANGS, qmdata_t::bond_force_const, qmdata_t::bonds, qmdata_t::dihedral_force_const, qmdata_t::dihedrals, eatline, qmdata_t::file, FOUND, GET_LINE, HARTREE_TO_KCAL, qmdata_t::have_int_hessian, qmdata_t::improper_force_const, qmdata_t::impropers, qmdata_t::inthessian, qmdata_t::nangles, qmdata_t::nbonds, qmdata_t::ndiheds, qmdata_t::nimprops, qmdata_t::nintcoords, pass_keyline, and PRINTERR.
Referenced by get_final_properties.

int get_mcscf ( qmdata_t * data ) [static]

Definition at line 2034 of file gamessplugin.c.
References qmdata_t::file, qmdata_t::format_specific_data, FOUND, GET_LINE, goto_keyline, gmsdata::have_pcgamess, qmdata_t::mcscf_num_core, MOLFILE_SCFTYPE_NONE, pass_keyline, qmdata_t::scftype, and trimright.
Referenced by parse_static_data.

int get_normal_modes ( qmdata_t * ) [static]

Definition at line 4188 of file gamessplugin.c.
References eatline, qmdata_t::file, GET_LINE, goto_keyline, qmdata_t::have_normal_modes, qmdata_t::imag_modes, qmdata_t::intensities, qmdata_t::nimag, qmdata_t::normal_modes, qmdata_t::numatoms, pass_keyline, PRINTERR, and qmdata_t::wavenumbers.
Referenced by get_final_properties.

int get_population ( qmdata_t * ,

qm_timestep_t *

) [static]

Definition at line 3958 of file gamessplugin.c.
References eatline, qmdata_t::file, FOUND, GET_LINE, qm_timestep_t::have_lowdin, qm_timestep_t::have_mulliken, qm_timestep_t::lowdin_charges, qm_timestep_t::mulliken_charges, qmdata_t::numatoms, pass_keyline, and PRINTERR.

int get_proc_mem ( qmdata_t * ,

gmsdata *

) [static]

Definition at line 1187 of file gamessplugin.c.
References eatline, qmdata_t::file, GET_LINE, gmsdata::have_pcgamess, qmdata_t::memory, and qmdata_t::nproc.

int get_properties_input ( qmdata_t * ) [static]

Definition at line 1987 of file gamessplugin.c.
Referenced by parse_static_data.

int get_runtitle ( qmdata_t * ) [static]

Definition at line 1440 of file gamessplugin.c.
References qmdata_t::file, FOUND, GET_LINE, pass_keyline, and qmdata_t::runtitle.

int get_scfdata ( qmdata_t * ,

qm_timestep_t *

) [static]

Definition at line 3367 of file gamessplugin.c.
References qmdata_t::file, GET_LINE, goto_keyline, qm_timestep_t::num_scfiter, qm_timestep_t::scfenergies, and trimleft.

int get_symmetry ( qmdata_t * ) [static]

Definition at line 1996 of file gamessplugin.c.
References qmdata_t::file, FOUND, GET_LINE, goto_keyline, qmdata_t::naxis, qmdata_t::order, qmdata_t::pointgroup, and trimright.
Referenced by parse_static_data.

int get_traj_frame ( qmdata_t * ,

qm_atom_t * ,

int

) [static]

Definition at line 2847 of file gamessplugin.c.
References add_wavefunction, qmdata_t::atoms, check_add_wavefunctions, CI_CIS, CI_GUGA, qmdata_t::citype, del_wavefunction, eatline, qmdata_t::end_of_traj, qm_wavefunction_t::energy, qm_wavefunction_t::exci, qmdata_t::file, qmdata_t::filepos_array, qmdata_t::format_specific_data, FOUND, get_coordinates, get_gradient, GET_LINE, get_population, get_scfdata, get_wavefunction, goto_keyline, qm_wavefunction_t::has_occup, gmsdata::have_fmo, qm_timestep_t::have_mulliken, MOLFILE_QMSTATUS_OPT_CONV, MOLFILE_QMSTATUS_OPT_NOT_CONV, MOLFILE_QMSTATUS_UNKNOWN, MOLFILE_RUNTYPE_MEX, MOLFILE_RUNTYPE_OPTIMIZE, MOLFILE_RUNTYPE_SADPOINT, MOLFILE_RUNTYPE_SURFACE, MOLFILE_WAVE_MCSCFNAT, MOLFILE_WAVE_MCSCFOPT, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::naxis, qmdata_t::num_frames, qmdata_t::num_frames_read, qm_wavefunction_t::num_orbitals, qm_timestep_t::numwave, qm_wavefunction_t::orb_occupancies, pass_keyline, qmdata_t::pointgroup, qmdata_t::qm_timestep, qmdata_t::runtype, qmdata_t::status, symmetry_expand, trimleft, qm_atom_t::type, qm_timestep_t::wave, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

int get_wavefunction ( qmdata_t * ,

qm_timestep_t * ,

qm_wavefunction_t *

) [static]

Definition at line 3562 of file gamessplugin.c.
References qmdata_t::angular_momentum, eatline, eatwhitelines, qm_wavefunction_t::exci, qmdata_t::file, GET_LINE, qm_wavefunction_t::has_occup, qm_wavefunction_t::has_orben, qm_wavefunction_t::info, qmdata_t::mcscf_num_core, MOLFILE_BUFSIZ, MOLFILE_QMSTATUS_FILE_TRUNCATED, MOLFILE_WAVE_BOYS, MOLFILE_WAVE_CANON, MOLFILE_WAVE_CINATUR, MOLFILE_WAVE_GEMINAL, MOLFILE_WAVE_MCSCFNAT, MOLFILE_WAVE_MCSCFOPT, MOLFILE_WAVE_PIPEK, MOLFILE_WAVE_RUEDEN, MOLFILE_WAVE_UNKNOWN, qm_wavefunction_t::num_orbitals, qm_wavefunction_t::orb_energies, qm_wavefunction_t::orb_occupancies, pass_keyline, PRINTERR, read_coeff_block, qm_wavefunction_t::spin, qmdata_t::status, trimleft, trimright, qm_wavefunction_t::type, qm_wavefunction_t::wave_coeffs, and qmdata_t::wavef_size.

int have_gamess ( qmdata_t * ,

gmsdata *

) [static]

Definition at line 1099 of file gamessplugin.c.
References qmdata_t::file, FIREFLY8POST6695, FIREFLY8PRE6695, GAMESSPOST20050627, GAMESSPRE20050627, GET_LINE, goto_keyline, gmsdata::have_pcgamess, gmsdata::version, and qmdata_t::version_string.
Referenced by open_gamess_read.

void* open_gamess_read ( const char * filename,

const char * filetype,

int * natoms

) [static]

Definition at line 375 of file gamessplugin.c.
References qmdata_t::file, qmdata_t::format_specific_data, GAMESSUNKNOWN, gmsdata::have_fmo, have_gamess, gmsdata::have_pcgamess, init_qmdata, parse_static_data, PRINTERR, gmsdata::version, and qmdata_t::version_string.
Referenced by VMDPLUGIN_init.

int parse_static_data ( qmdata_t * ,

int *

) [static]

Definition at line 910 of file gamessplugin.c.
References analyze_traj, qmdata_t::format_specific_data, get_basis, get_basis_options, get_basis_stats, get_contrl, get_contrl_firefly, get_final_properties, get_guess_options, get_input_structure, get_int_coords, get_mcscf, get_proc_mem, get_properties_input, get_runtitle, get_symmetry, gmsdata::have_pcgamess, MOLFILE_SCFTYPE_MCSCF, qmdata_t::num_frames_read, qmdata_t::num_frames_sent, qmdata_t::numatoms, print_input_data, read_first_frame, and qmdata_t::scftype.

void print_input_data ( qmdata_t * ) [static]

Definition at line 997 of file gamessplugin.c.
References ANGS_TO_BOHR, qm_atom_t::atomicnum, qmdata_t::atoms, qmdata_t::basis, qmdata_t::basis_set, qmdata_t::basis_string, prim_t::contraction_coeff, prim_t::exponent, qmdata_t::memory, qmdata_t::multiplicity, basis_atom_t::name, qmdata_t::num_basis_atoms, qmdata_t::num_electrons, qmdata_t::num_occupied_A, qmdata_t::num_occupied_B, qmdata_t::num_prim_per_shell, qmdata_t::num_shells, qmdata_t::num_shells_per_atom, qmdata_t::numatoms, shell_t::numprims, basis_atom_t::numshells, shell_t::prim, qmdata_t::runtitle, basis_atom_t::shell, qmdata_t::shell_types, qmdata_t::totalcharge, shell_t::type, qm_atom_t::type, qmdata_t::wavef_size, qm_atom_t::x, qm_atom_t::y, and qm_atom_t::z.

int read_coeff_block ( FILE * file,

int wavef_size,

float * wave_coeff,

int * angular_momentum

) [static]

Definition at line 3913 of file gamessplugin.c.
References angular_momentum_expon, and GET_LINE.
Referenced by get_wavefunction.

int read_first_frame ( qmdata_t * ) [static]

Definition at line 2111 of file gamessplugin.c.
References qmdata_t::angular_momentum, qmdata_t::atoms, get_traj_frame, qmdata_t::numatoms, and qmdata_t::wavef_size.

int read_gamess_rundata ( void * mydata,

molfile_qm_t * qm_data

) [static]

Definition at line 550 of file gamessplugin.c.
References qmdata_t::angular_momentum, molfile_qm_basis_t::angular_momentum, molfile_qm_basis_t::atomic_number, qmdata_t::atomicnum_per_basisatom, qmdata_t::basis, molfile_qm_basis_t::basis, molfile_qm_t::basis, qmdata_t::basis_string, molfile_qm_sysinfo_t::basis_string, qmdata_t::carthessian, molfile_qm_hessian_t::carthessian, qmdata_t::geometry, molfile_qm_sysinfo_t::geometry, qmdata_t::have_cart_hessian, qmdata_t::have_int_hessian, qmdata_t::have_normal_modes, molfile_qm_t::hess, qmdata_t::imag_modes, molfile_qm_hessian_t::imag_modes, qmdata_t::intensities, molfile_qm_hessian_t::intensities, qmdata_t::inthessian, molfile_qm_hessian_t::inthessian, molfile_qm_sysinfo_t::memory, MOLFILE_RUNTYPE_HESSIAN, qmdata_t::nimag, qmdata_t::nintcoords, qmdata_t::normal_modes, molfile_qm_hessian_t::normalmodes, qmdata_t::nproc, molfile_qm_sysinfo_t::nproc, qmdata_t::num_basis_atoms, qmdata_t::num_basis_funcs, qmdata_t::num_electrons, molfile_qm_sysinfo_t::num_electrons, qmdata_t::num_occupied_A, molfile_qm_sysinfo_t::num_occupied_A, qmdata_t::num_occupied_B, molfile_qm_sysinfo_t::num_occupied_B, qmdata_t::num_prim_per_shell, molfile_qm_basis_t::num_prim_per_shell, qmdata_t::num_shells, qmdata_t::num_shells_per_atom, molfile_qm_basis_t::num_shells_per_atom, qmdata_t::numatoms, molfile_qm_t::run, qmdata_t::runtitle, molfile_qm_sysinfo_t::runtitle, molfile_qm_sysinfo_t::runtype, qmdata_t::runtype, qmdata_t::scftype, molfile_qm_sysinfo_t::scftype, qmdata_t::shell_types, molfile_qm_basis_t::shell_types, qmdata_t::status, molfile_qm_sysinfo_t::status, qmdata_t::totalcharge, molfile_qm_sysinfo_t::totalcharge, qmdata_t::version_string, molfile_qm_sysinfo_t::version_string, qmdata_t::wavef_size, qmdata_t::wavenumbers, and molfile_qm_hessian_t::wavenumbers.
Referenced by VMDPLUGIN_init.

int read_gamess_structure ( void * mydata,

int * optflags,

molfile_atom_t * atoms

) [static]

Definition at line 446 of file gamessplugin.c.
References qm_atom_t::atomicnum, molfile_atom_t::atomicnumber, qmdata_t::atoms, molfile_atom_t::chain, MOLFILE_ATOMICNUMBER, molfile_atom_t::name, qmdata_t::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, molfile_atom_t::type, and qm_atom_t::type.
Referenced by VMDPLUGIN_init.

int read_localized_orbitals ( qmdata_t * data ) [static]

Definition at line 2206 of file gamessplugin.c.
References add_wavefunction, del_wavefunction, qm_wavefunction_t::energy, qmdata_t::file, get_wavefunction, MOLFILE_WAVE_BOYS, MOLFILE_WAVE_PIPEK, MOLFILE_WAVE_RUEDEN, qm_wavefunction_t::mult, qmdata_t::multiplicity, qmdata_t::num_frames, qm_timestep_t::num_scfiter, pass_keyline, qmdata_t::qm_timestep, qm_timestep_t::scfenergies, qm_wavefunction_t::spin, and qm_wavefunction_t::type.
Referenced by get_final_properties.

int read_shell_primitives ( qmdata_t * ,

prim_t ** prim,

char * shelltype,

int icoeff,

int pcgamess

) [static]

Definition at line 2771 of file gamessplugin.c.
References qmdata_t::file, and GET_LINE.
Referenced by get_basis.

int shelltype_int ( char type ) [static]

Definition at line 2595 of file gamessplugin.c.

VMDPLUGIN_API int VMDPLUGIN_fini ( void )

Definition at line 4883 of file gamessplugin.c.
References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init ( void )

Definition at line 4851 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_metadata, read_gamess_rundata, read_gamess_structure, molfile_plugin_t::read_qm_metadata, molfile_plugin_t::read_qm_rundata, molfile_plugin_t::read_qm_timestep_metadata, molfile_plugin_t::read_structure, molfile_plugin_t::read_timestep, molfile_plugin_t::read_timestep_metadata, vmdplugin_ABIVERSION, VMDPLUGIN_API, VMDPLUGIN_SUCCESS, and VMDPLUGIN_THREADUNSAFE.

VMDPLUGIN_API int VMDPLUGIN_register ( void * v,

vmdplugin_register_cb cb

)

Definition at line 4878 of file gamessplugin.c.
References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

Variable Documentation

molfile_plugin_t plugin [static]

Definition at line 4849 of file gamessplugin.c.

Generated on Fri Nov 8 03:09:44 2024 for VMD Plugins (current) by

Compounds
struct	gmsdata
Defines
#define	ANGSTROM 0
#define	BOHR 1
#define	PRINTERR (void)(0)
#define	GET_LINE(x, y) if (!fgets(x, sizeof(x), y)) return FALSE
#define	NOTFOUND 0
#define	FOUND 1
#define	STOPPED 2
#define	GAMESSUNKNOWN 0
#define	GAMESSPRE20050627 1
#define	GAMESSPOST20050627 2
#define	FIREFLY8PRE6695 3
#define	FIREFLY8POST6695 4
#define	TORF(x) (x ? "T" : "F")
Functions
int	parse_static_data (qmdata_t , int )
void	print_input_data (qmdata_t *)
int	have_gamess (qmdata_t , gmsdata )
int	get_proc_mem (qmdata_t , gmsdata )
int	get_basis_options (qmdata_t *)
int	get_runtitle (qmdata_t *)
int	get_input_structure (qmdata_t data, gmsdata gms)
int	get_basis_stats (qmdata_t *)
int	get_contrl_firefly (qmdata_t *)
int	get_contrl (qmdata_t *)
int	get_properties_input (qmdata_t *)
int	get_symmetry (qmdata_t *)
int	get_guess_options (qmdata_t *)
int	get_mcscf (qmdata_t *data)
int	get_final_properties (qmdata_t *)
int	get_coordinates (FILE file, qm_atom_t atoms, int unit, int numatoms)
int	get_fmoxyz (FILE file, qm_atom_t atoms, int unit, int numatoms)
int	get_basis (qmdata_t *)
int	read_shell_primitives (qmdata_t , prim_t prim, char shelltype, int icoeff, int pcgamess)
int	shelltype_int (char type)
int	fill_basis_arrays (qmdata_t *)
int	read_first_frame (qmdata_t *)
int	get_traj_frame (qmdata_t , qm_atom_t , int)
int	analyze_traj (qmdata_t , gmsdata )
int	get_scfdata (qmdata_t , qm_timestep_t )
int	check_add_wavefunctions (qmdata_t data, qm_timestep_t ts)
int	get_wavefunction (qmdata_t , qm_timestep_t , qm_wavefunction_t *)
int	read_coeff_block (FILE file, int wavef_size, float wave_coeff, int *angular_momentum)
int	read_localized_orbitals (qmdata_t *data)
int	get_population (qmdata_t , qm_timestep_t )
int	get_gradient (qmdata_t , qm_timestep_t ts)
int	get_final_gradient (qmdata_t , qm_timestep_t ts)
int	get_esp_charges (qmdata_t *data)
int	get_int_coords (qmdata_t *)
int	get_int_hessian (qmdata_t *)
int	get_cart_hessian (qmdata_t *)
int	get_normal_modes (qmdata_t *)
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_gamess_metadata (void mydata, molfile_qm_metadata_t metadata)
int	read_gamess_rundata (void mydata, molfile_qm_t qm_data)
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)
Variables
molfile_plugin_t	plugin

gamessplugin.c File Reference

Compounds

Defines

Functions

Variables

Define Documentation

Function Documentation

Variable Documentation