67 #include "maloc/maloc.h" 97 #if !defined(VINLINE_VATOM) 165 # define Valist_getAtomList(thee) ((thee)->atoms) 166 # define Valist_getNumberAtoms(thee) ((thee)->number) 167 # define Valist_getAtom(thee, i) (&((thee)->atoms[i])) 168 # define Valist_memChk(thee) (Vmem_bytes((thee)->vmem)) 169 # define Valist_getCenterX(thee) ((thee)->center[0]) 170 # define Valist_getCenterY(thee) ((thee)->center[1]) 171 # define Valist_getCenterZ(thee) ((thee)->center[2])
VEXTERNC Vrc_Codes Valist_ctor2(Valist *thee)
FORTRAN stub to construct the atom list object.
VEXTERNC int Valist_getNumberAtoms(Valist *thee)
Get number of atoms in the list.
VEXTERNC unsigned long int Valist_memChk(Valist *thee)
Get total memory allocated for this object and its members.
VEXTERNC double Valist_getCenterX(Valist *thee)
Get x-coordinate of molecule center.
VEXTERNC Vrc_Codes Valist_readXML(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from an XML file.
Contains declarations for class Vatom.
VEXTERNC double Valist_getCenterY(Valist *thee)
Get y-coordinate of molecule center.
Contains declarations for class Vparam.
VEXTERNC Vatom * Valist_getAtom(Valist *thee, int i)
Get pointer to particular atom in list.
Reads and assigns charge/radii parameters.
VEXTERNC Vrc_Codes Valist_getStatistics(Valist *thee)
Load up Valist with various statistics.
Contains generic macro definitions for APBS.
VEXTERNC Vrc_Codes Valist_readPDB(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from a PDB file.
VEXTERNC Vatom * Valist_getAtomList(Valist *thee)
Get actual array of atom objects from the list.
Contains public data members for Vatom class/module.
Container class for list of atom objects.
VEXTERNC double Valist_getCenterZ(Valist *thee)
Get z-coordinate of molecule center.
VEXTERNC Vrc_Codes Valist_readPQR(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from a PQR file.
VEXTERNC void Valist_dtor2(Valist *thee)
FORTRAN stub to destroy atom list object.
VEXTERNC void Valist_dtor(Valist **thee)
Destroys atom list object.
VEXTERNC Valist * Valist_ctor()
Construct the atom list object.