#include <molfreq.h>
Inheritance diagram for sc::MolecularFrequencies:
Public Member Functions | |
MolecularFrequencies (const Ref< KeyVal > &) | |
The KeyVal constructor. | |
MolecularFrequencies (StateIn &) | |
void | save_data_state (StateOut &) |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
Ref< Molecule > | molecule () const |
Return the molecule. | |
void | compute_frequencies (const RefSymmSCMatrix &xhessian) |
Given a cartesian coordinate hessian, compute the frequencies. | |
int | nirrep () const |
Returns the number if irreps. | |
int | nfreq (int irrep) const |
Returns the number of modes in an irrep. | |
double | freq (int irrep, int i) const |
Returns the frequency, given the irrep and the index. | |
RefSCMatrix | normal_coordinates () |
This returns the normal coordinates generated by compute_frequencies. | |
void | thermochemistry (int degeneracy, double temp=298.15, double pres=1.0) |
Computes thermochemical information using information generated by calling compute_frequencies first. | |
void | animate (const Ref< Render > &, const Ref< MolFreqAnimate > &) |
Ref< SCMatrixKit > | matrixkit () |
Ref< SCMatrixKit > | symmatrixkit () |
The KeyVal constructor.
mole
molecule
point_group
debug
displacement
void sc::MolecularFrequencies::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
int sc::MolecularFrequencies::nfreq | ( | int | irrep | ) | const [inline] |
Returns the number of modes in an irrep.
compute_frequencies must be called first.
double sc::MolecularFrequencies::freq | ( | int | irrep, | |
int | i | |||
) | const [inline] |
Returns the frequency, given the irrep and the index.
compute_frequencies must be called first.
RefSCMatrix sc::MolecularFrequencies::normal_coordinates | ( | ) | [inline] |
This returns the normal coordinates generated by compute_frequencies.
void sc::MolecularFrequencies::thermochemistry | ( | int | degeneracy, | |
double | temp = 298.15 , |
|||
double | pres = 1.0 | |||
) |
Computes thermochemical information using information generated by calling compute_frequencies first.