sVacc Struct Reference
[Vacc class]
Oracle for solvent- and ion-accessibility around a biomolecule. More...
#include <vacc.h>
Data Fields | |
| Vmem * | mem |
| Valist * | alist |
| Vclist * | clist |
| int * | atomFlags |
| VaccSurf * | refSphere |
| VaccSurf ** | surf |
| Vset | acc |
| double | surf_density |
Detailed Description
Oracle for solvent- and ion-accessibility around a biomolecule.
Field Documentation
| Vset sVacc::acc |
An integer array (to be treated as bitfields) of Vset type with length equal to the number of vertices in the mesh
Valist structure for list of atoms
Referenced by forceAPOL(), Vacc_allocate(), Vacc_dtor2(), Vacc_SASA(), and Vacc_storeParms().
| int* sVacc::atomFlags |
Array of boolean flags of length Valist_getNumberAtoms(thee->alist) to prevent double-counting atoms during calculations
Referenced by splineAcc(), Vacc_allocate(), Vacc_dtor2(), Vacc_splineAcc(), and Vacc_splineAccGrad().
Vclist structure for atom cell list
Referenced by ivdwAccExclus(), Vacc_fastMolAcc(), Vacc_splineAcc(), Vacc_splineAccGrad(), and Vacc_storeParms().
| Vmem* sVacc::mem |
Memory management object for this class
Referenced by forceAPOL(), Vacc_allocate(), Vacc_atomSurf(), Vacc_ctor2(), Vacc_dtor2(), Vacc_memChk(), Vacc_SASA(), and Vacc_storeParms().
Reference sphere for SASA calculations
Referenced by forceAPOL(), Vacc_atomSASA(), Vacc_atomSASPoints(), Vacc_dtor2(), Vacc_SASA(), Vacc_storeParms(), Vacc_totalAtomdSASA(), and Vacc_totalAtomdSAV().
Array of surface points for each atom; is not initialized until needed (test against VNULL to determine initialization state)
Referenced by forceAPOL(), Vacc_atomSASA(), Vacc_atomSASPoints(), Vacc_ctor2(), Vacc_dtor2(), Vacc_fastMolAcc(), and Vacc_SASA().
| double sVacc::surf_density |
Minimum solvent accessible surface point density (in pts/A^2)
Referenced by Vacc_storeParms().
The documentation for this struct was generated from the following file:
