Main Page   Alphabetical List   Compound List   File List   Compound Members   File Members   Related Pages  

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;

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


Define Documentation

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

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.

#define GRID   0
 

Definition at line 28 of file gamessplugin.c.

Referenced by parse_gamess_log_static.

#define PRINTERR   (void)(0)
 

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.


Function Documentation

int animate_normal_mode void *    mydata,
unsigned int    mode
 

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.

int atomic_basis int    oldcounter,
void *    mydata,
float *    basis,
char *    orbital_symmetry,
int *    atomic_shells,
int *    shell_primitives
 

Definition at line 2425 of file gamessplugin.c.

References eatline, ERR_FALSE, gamessdata::file, MOLFILE_ERROR, and renorm_coefficient.

int calculate_orbital void *    mydata
 

Definition at line 2952 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 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.

char* chop_string_all char *    the_string
 

Definition at line 4152 of file gamessplugin.c.

Referenced by check_contrl.

char* chop_string_nl char *    the_string
 

Definition at line 4175 of file gamessplugin.c.

Referenced by get_runtitle.

void close_gamess_read void *    mydata [static]
 

Definition at line 495 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.

int find_homo void *    mydata
 

Definition at line 2864 of file gamessplugin.c.

References gamessdata::homo_index, gamessdata::orbital_counter, gamessdata::orbital_energy, and TRUE.

int get_basis void *    mydata
 

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.

int get_cart_hessian void *    mydata
 

Definition at line 1636 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 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.

int get_guess void *    mydata
 

Definition at line 2150 of file gamessplugin.c.

References eatline, ERR_FALSE, gamessdata::file, gamessdata::guess, and TRUE.

int get_initial_info void *    mydata
 

Definition at line 805 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
 

Definition at line 1749 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
 

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.

int get_num_orbitals void *    mydata
 

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.

int get_proc_mem void *    mydata [static]
 

Definition at line 3551 of file gamessplugin.c.

References eatline, ERR_FALSE, gamessdata::file, gamessdata::memory, gamessdata::nproc, and TRUE.

int get_runtitle void *    mydata [static]
 

Definition at line 3898 of file gamessplugin.c.

References chop_string_nl, eatline, ERR_FALSE, gamessdata::file, gamessdata::runtitle, and TRUE.

int get_system_dimensions void *    mydata
 

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.

void get_time char *    mytime
 

Definition at line 4122 of file gamessplugin.c.

int get_trajectory void *    mydata,
molfile_timestep_t   ts,
int    natoms
 

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.

int get_wavefunction void *    mydata
 

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.

int have_gamess void *    mydata [static]
 

Definition at line 3623 of file gamessplugin.c.

References ERR_FALSE, gamessdata::file, TRUE, gamessdata::version, and gamessdata::version_string.

int have_supported_gbasis void *    mydata [static]
 

Definition at line 3937 of file gamessplugin.c.

References FALSE, gamessdata::gbasis, and TRUE.

int initialize_animated_mode void *    mydata
 

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.

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_trajectory, gamessdata::have_volumetric, gamessdata::homo_index, gamessdata::memory, gamessdata::ndfunc, gamessdata::nffunc, gamessdata::ngauss, gamessdata::nimag, gamessdata::npfunc, gamessdata::num_scfenergies, gamessdata::num_traj_points, parse_gamess_log_static, PRINTERR, gamessdata::runtyp, gamessdata::runtyp_string, gamessdata::scftyp_string, TRUE, gamessdata::version, and gamessdata::version_string.

float orbital_at_grid_xyz void *    mydata,
float *    wave_function,
float    grid_size,
float    grid_x,
float    grid_y,
float    grid_z
 

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.

int orbital_grid_driver void *    mydata
 

Definition at line 2919 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
 

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.

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

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.

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

Definition at line 255 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.

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

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.

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

Definition at line 427 of file gamessplugin.c.

References gamessdata::have_volumetric, MOLFILE_SUCCESS, and gamessdata::vol.

float renorm_coefficient float    coefficient,
float    exponent,
char    orb
 

Definition at line 2378 of file gamessplugin.c.

References MY_PI.

VMDPLUGIN_API int VMDPLUGIN_fini void   
 

Definition at line 582 of file gamessplugin.c.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init void   
 

Definition at line 573 of file gamessplugin.c.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_register void *    v,
vmdplugin_register_cb    cb
 

Definition at line 577 of file gamessplugin.c.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.


Variable Documentation

molfile_plugin_t gamessplugin [static]
 

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.


Generated on Wed Mar 22 13:15:33 2006 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002