Contains public data members for Vatom class/module. More...
#include <vatom.h>
Data Fields | |
| double | position [3] |
| double | radius |
| double | charge |
| double | partID |
| double | epsilon |
| int | id |
| char | resName [VMAX_RECLEN] |
| char | atomName [VMAX_RECLEN] |
Contains public data members for Vatom class/module.
| char sVatom::atomName[VMAX_RECLEN] |
Atom name from PDB/PDR file
Referenced by Vatom_getAtomName(), and Vatom_setAtomName().
| double sVatom::charge |
Atomic charge
Referenced by Valist_getStatistics(), Vatom_getCharge(), and Vatom_setCharge().
| double sVatom::epsilon |
Epsilon value for WCA calculations
Referenced by Vacc_wcaForceAtom().
| int sVatom::id |
Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array
Referenced by ivdwAccExclus(), splineAcc(), Vacc_splineAcc(), and Vacc_splineAccGrad().
| double sVatom::partID |
Partition value for assigning atoms to particular processors and/or partitions
Referenced by extEnergy(), qfForceSpline1(), qfForceSpline2(), Vatom_ctor2(), Vatom_getPartID(), Vatom_setPartID(), Vpmg_dbForce(), Vpmg_ibForce(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_setPart(), and Vpmg_unsetPart().
| double sVatom::position[3] |
Atomic position
Referenced by extEnergy(), ivdwAccExclus(), Valist_getStatistics(), Vatom_getPosition(), Vatom_setPosition(), and Vpmg_setPart().
| double sVatom::radius |
Atomic radius
Referenced by ivdwAccExclus(), Vacc_wcaForceAtom(), Valist_getStatistics(), Vatom_getRadius(), and Vatom_setRadius().
| char sVatom::resName[VMAX_RECLEN] |
Residue name from PDB/PQR file
Referenced by Vatom_getResName(), and Vatom_setResName().
1.6.2