#include <valist.h>

Data Fields | |
| int | number |
| double | center [3] |
| double | mincrd [3] |
| double | maxcrd [3] |
| double | maxrad |
| double | charge |
| Vatom * | atoms |
| Vmem * | vmem |
Atom list
Referenced by Valist_ctor2(), Valist_dtor2(), Valist_getAtom(), Valist_getAtomList(), and Valist_getStatistics().
| double sValist::center[3] |
Molecule center (xmin - xmax)/2, etc.
Referenced by NOsh_setupElecCalc(), Valist_getCenterX(), Valist_getCenterY(), Valist_getCenterZ(), Valist_getStatistics(), and Vpbe_ctor2().
| double sValist::charge |
Net charge
Referenced by Valist_getStatistics().
| double sValist::maxcrd[3] |
Maximum coordinates
Referenced by Valist_getStatistics().
| double sValist::maxrad |
Maximum radius
Referenced by Valist_getStatistics().
| double sValist::mincrd[3] |
Minimum coordinates
Referenced by Valist_getStatistics().
| int sValist::number |
Number of atoms in list
Referenced by Valist_ctor2(), Valist_dtor2(), Valist_getAtom(), Valist_getNumberAtoms(), Valist_getStatistics(), Valist_readPDB(), Valist_readPQR(), and Valist_readXML().
| Vmem* sValist::vmem |
Memory management object
Referenced by Valist_ctor2(), Valist_dtor2(), Valist_memChk(), Valist_readPDB(), Valist_readPQR(), and Valist_readXML().
1.5.7.1