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molfile_qm_orbital_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes

unsigned int * basis_counter
unsigned int * atomic_shells
unsigned int * shell_primitives
unsigned int homo_index
float * basis
char * orbital_symmetry


Detailed Description

struct holding the data for wavefunction/orbitals needed to generate the volumetric orbital data

Definition at line 227 of file molfile_plugin.h.


Member Data Documentation

unsigned int* molfile_qm_orbital_t::atomic_shells
 

Definition at line 229 of file molfile_plugin.h.

float* molfile_qm_orbital_t::basis
 

Definition at line 233 of file molfile_plugin.h.

unsigned int* molfile_qm_orbital_t::basis_counter
 

Definition at line 228 of file molfile_plugin.h.

unsigned int molfile_qm_orbital_t::homo_index
 

Definition at line 231 of file molfile_plugin.h.

char* molfile_qm_orbital_t::orbital_symmetry
 

Definition at line 234 of file molfile_plugin.h.

unsigned int* molfile_qm_orbital_t::shell_primitives
 

Definition at line 230 of file molfile_plugin.h.


The documentation for this struct was generated from the following file:
Generated on Fri Sep 5 01:38:42 2008 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002