MESMER Code

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Commit [r992] Maximize Restore History

Altered to calculate the cosine Fourier coefficients of the reciprocal internal moment of inertia and make them available to the hindered rotor method.

Authored by: struanr 2014-05-18

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Parent: [r991]

Child: [r993]

changed	/trunk/ChangeLog
changed	/trunk/examples/Butyl_H_to_Butane/Butyl_H_to_Butane.xml
changed	/trunk/src/ConditionsManager.cpp
changed	/trunk/src/ConditionsManager.h
changed	/trunk/src/MesmerMath.cpp
changed	/trunk/src/MesmerMath.h
changed	/trunk/src/MolecularComponents.cpp
changed	/trunk/src/MolecularComponents.h
changed	/trunk/src/plugins/HinderedRotorCM1D.cpp
changed	/trunk/src/plugins/HinderedRotorQM1D.cpp
changed	/trunk/src/plugins/HinderedRotorUtils.cpp
changed	/trunk/src/plugins/HinderedRotorUtils.h

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MESMER Code

Commit [r992] Maximize Restore History

/trunk/ChangeLog Diff Switch to side-by-side view

/trunk/examples/Butyl_H_to_Butane/Butyl_H_to_Butane.xml Diff Switch to side-by-side view

/trunk/src/ConditionsManager.cpp Diff Switch to side-by-side view

/trunk/src/ConditionsManager.h Diff Switch to side-by-side view

/trunk/src/MesmerMath.cpp Diff Switch to side-by-side view

/trunk/src/MesmerMath.h Diff Switch to side-by-side view

/trunk/src/MolecularComponents.cpp Diff Switch to side-by-side view

/trunk/src/MolecularComponents.h Diff Switch to side-by-side view

/trunk/src/plugins/HinderedRotorCM1D.cpp Diff Switch to side-by-side view

/trunk/src/plugins/HinderedRotorQM1D.cpp Diff Switch to side-by-side view

/trunk/src/plugins/HinderedRotorUtils.cpp Diff Switch to side-by-side view

/trunk/src/plugins/HinderedRotorUtils.h Diff Switch to side-by-side view