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

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


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.


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.


The documentation for this struct was generated from the following file:
Generated on Fri Jan 17 02:58:06 2020 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002