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molfile_qm_hessian_t Struct Reference

#include <molfile_plugin.h>

List of all members.

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

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Detailed Description

Data from QM Hessian/normal mode runs

A noteworthy comment from one of Axel's emails: The molfile_qm_hessian_t, I'd rename to molfile_hessian_t (one can do vibrational analysis without QM) and would make this a completely separate entity. This could then be also used to read in data from, say, principal component analysis or normal mode analysis and VMD could contain code to either project a trajectory on the contained eigenvectors or animate them and so on. There is a bunch of possible applications...

Definition at line 452 of file molfile_plugin.h.

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Member Data Documentation

double* molfile_qm_hessian_t::carthessian

hessian matrix in cartesian coordinates (ncart)*(ncart) as a single array of doubles (row(1), ...,row(natoms)) Definition at line 453 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

int* molfile_qm_hessian_t::imag_modes

list(nimag) of imaginary modes Definition at line 455 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

float* molfile_qm_hessian_t::intensities

array(ncart) of intensities of normal modes Definition at line 460 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

double* molfile_qm_hessian_t::inthessian

hessian matrix in internal coordinates (nintcoords*nintcoords) as a single array of doubles (row(1), ...,row(nintcoords)) Definition at line 456 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

float* molfile_qm_hessian_t::normalmodes

matrix(ncart*ncart) of normal modes Definition at line 461 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

float* molfile_qm_hessian_t::wavenumbers

array(ncart) of wavenumbers of normal modes Definition at line 459 of file molfile_plugin.h. Referenced by read_gamess_rundata, and read_orca_rundata.

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

• molfile_plugin.h

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