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Data from QM Hessian/normal mode runs. More...
#include <molfile_plugin.h>
Public Attributes | |
| double * | carthessian |
| hessian matrix in cartesian coordinates (ncart)*(ncart) as a single array of doubles (row(1), ...,row(natoms)) More... | |
| int * | imag_modes |
| list(nimag) of imaginary modes More... | |
| double * | inthessian |
| hessian matrix in internal coordinates (nintcoords*nintcoords) as a single array of doubles (row(1), ...,row(nintcoords)) More... | |
| float * | wavenumbers |
| array(ncart) of wavenumbers of normal modes More... | |
| float * | intensities |
| array(ncart) of intensities of normal modes More... | |
| float * | normalmodes |
| matrix(ncart*ncart) of normal modes More... | |
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...
| double* PLMD::molfile::molfile_qm_hessian_t::carthessian |
hessian matrix in cartesian coordinates (ncart)*(ncart) as a single array of doubles (row(1), ...,row(natoms))
| int* PLMD::molfile::molfile_qm_hessian_t::imag_modes |
list(nimag) of imaginary modes
| float* PLMD::molfile::molfile_qm_hessian_t::intensities |
array(ncart) of intensities of normal modes
| double* PLMD::molfile::molfile_qm_hessian_t::inthessian |
hessian matrix in internal coordinates (nintcoords*nintcoords) as a single array of doubles (row(1), ...,row(nintcoords))
| float* PLMD::molfile::molfile_qm_hessian_t::normalmodes |
matrix(ncart*ncart) of normal modes
| float* PLMD::molfile::molfile_qm_hessian_t::wavenumbers |
array(ncart) of wavenumbers of normal modes
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1.8.10
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