Container class for list of atom objects. More...
Data Structures | |
struct | sValist |
Container class for list of atom objects. More... | |
Files | |
file | valist.h |
Contains declarations for class Valist. | |
Typedefs | |
typedef struct sValist | Valist |
Declaration of the Valist class as the Valist structure. | |
Functions | |
VEXTERNC Vatom * | Valist_getAtomList (Valist *thee) |
Get actual array of atom objects from the list. | |
VEXTERNC double | Valist_getCenterX (Valist *thee) |
Get x-coordinate of molecule center. | |
VEXTERNC double | Valist_getCenterY (Valist *thee) |
Get y-coordinate of molecule center. | |
VEXTERNC double | Valist_getCenterZ (Valist *thee) |
Get z-coordinate of molecule center. | |
VEXTERNC int | Valist_getNumberAtoms (Valist *thee) |
Get number of atoms in the list. | |
VEXTERNC Vatom * | Valist_getAtom (Valist *thee, int i) |
Get pointer to particular atom in list. | |
VEXTERNC unsigned long int | Valist_memChk (Valist *thee) |
Get total memory allocated for this object and its members. | |
VEXTERNC Valist * | Valist_ctor () |
Construct the atom list object. | |
VEXTERNC Vrc_Codes | Valist_ctor2 (Valist *thee) |
FORTRAN stub to construct the atom list object. | |
VEXTERNC void | Valist_dtor (Valist **thee) |
Destroys atom list object. | |
VEXTERNC void | Valist_dtor2 (Valist *thee) |
FORTRAN stub to destroy atom list object. | |
VEXTERNC Vrc_Codes | Valist_readPQR (Valist *thee, Vparam *param, Vio *sock) |
Fill atom list with information from a PQR file. | |
VEXTERNC Vrc_Codes | Valist_readPDB (Valist *thee, Vparam *param, Vio *sock) |
Fill atom list with information from a PDB file. | |
VEXTERNC Vrc_Codes | Valist_readXML (Valist *thee, Vparam *param, Vio *sock) |
Fill atom list with information from an XML file. | |
VEXTERNC Vrc_Codes | Valist_getStatistics (Valist *thee) |
Load up Valist with various statistics. |
Container class for list of atom objects.
VEXTERNC Valist* Valist_ctor | ( | ) |
VEXTERNC Vrc_Codes Valist_ctor2 | ( | Valist * | thee ) |
VEXTERNC void Valist_dtor | ( | Valist ** | thee ) |
VEXTERNC void Valist_dtor2 | ( | Valist * | thee ) |
VEXTERNC double Valist_getCenterX | ( | Valist * | thee ) |
VEXTERNC double Valist_getCenterY | ( | Valist * | thee ) |
VEXTERNC double Valist_getCenterZ | ( | Valist * | thee ) |
VEXTERNC int Valist_getNumberAtoms | ( | Valist * | thee ) |
VEXTERNC Vrc_Codes Valist_getStatistics | ( | Valist * | thee ) |
VEXTERNC unsigned long int Valist_memChk | ( | Valist * | thee ) |
Fill atom list with information from a PDB file.
thee | Atom list object |
param | A pre-initialized parameter object |
sock | Socket read for reading PDB file |
Definition at line 508 of file valist.c.
Fill atom list with information from a PQR file.
thee | Atom list object |
param | A pre-initialized parameter object |
sock | Socket reading for reading PQR file |
Definition at line 599 of file valist.c.
Fill atom list with information from an XML file.
thee | Atom list object |
param | A pre-initialized parameter object |
sock | Socket reading for reading PQR file |
Definition at line 707 of file valist.c.