Logo Search packages:      
Sourcecode: pymol version File versions  Download package

molfile_qm_hessian_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Detailed Description

struct holding the data of hessian/normal mode runs needed to calculate bond/angle/dihedral force constants XXX: do we really need doubles here??

Definition at line 254 of file molfile_plugin.h.

Public Attributes

double * carthessian
int * imag_modes
float * intensities
double * inthessian
float * normalmodes
float * wavenumbers

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

Generated by  Doxygen 1.6.0   Back to index