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])
VPUBLIC Vrc_Codes Valist_ctor2(Valist *thee)
FORTRAN stub to construct the atom list object.
VPUBLIC int Valist_getNumberAtoms(Valist *thee)
Get number of atoms in the list.
VPUBLIC unsigned long int Valist_memChk(Valist *thee)
Get total memory allocated for this object and its members.
VPUBLIC double Valist_getCenterX(Valist *thee)
Get x-coordinate of molecule center.
VPUBLIC Vrc_Codes Valist_readXML(Valist *thee, Vparam *params, Vio *sock)
Fill atom list with information from an XML file.
Contains declarations for class Vatom.
VPUBLIC double Valist_getCenterY(Valist *thee)
Get y-coordinate of molecule center.
Contains declarations for class Vparam.
VPUBLIC Vatom * Valist_getAtom(Valist *thee, int i)
Get pointer to particular atom in list.
Reads and assigns charge/radii parameters.
VPUBLIC Vrc_Codes Valist_getStatistics(Valist *thee)
Load up Valist with various statistics.
Contains generic macro definitions for APBS.
VPUBLIC Vrc_Codes Valist_readPDB(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from a PDB file.
VPUBLIC 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.
VPUBLIC double Valist_getCenterZ(Valist *thee)
Get z-coordinate of molecule center.
VPUBLIC Vrc_Codes Valist_readPQR(Valist *thee, Vparam *params, Vio *sock)
Fill atom list with information from a PQR file.
VPUBLIC void Valist_dtor2(Valist *thee)
FORTRAN stub to destroy atom list object.
VPUBLIC void Valist_dtor(Valist **thee)
Destroys atom list object.
VPUBLIC Valist * Valist_ctor()
Construct the atom list object.