Files | |
file | valist.h |
Contains declarations for class Valist. | |
Data Structures | |
struct | sValist |
Container class for list of atom objects. More... | |
Typedefs | |
typedef sValist | Valist |
Declaration of the Valist class as the Valist structure. | |
Functions | |
Vatom * | Valist_getAtomList (Valist *thee) |
Get actual array of atom objects from the list. | |
double | Valist_getCenterX (Valist *thee) |
Get x-coordinate of molecule center. | |
double | Valist_getCenterY (Valist *thee) |
Get y-coordinate of molecule center. | |
double | Valist_getCenterZ (Valist *thee) |
Get z-coordinate of molecule center. | |
int | Valist_getNumberAtoms (Valist *thee) |
Get number of atoms in the list. | |
Vatom * | Valist_getAtom (Valist *thee, int i) |
Get pointer to particular atom in list. | |
int | Valist_memChk (Valist *thee) |
Get total memory allocated for this object and its members. | |
Valist * | Valist_ctor () |
Construct the atom list object. | |
int | Valist_ctor2 (Valist *thee) |
FORTRAN stub to construct the atom list object. | |
void | Valist_dtor (Valist **thee) |
Destroys atom list object. | |
void | Valist_dtor2 (Valist *thee) |
FORTRAN stub to destroy atom list object. | |
int | Valist_readPQR (Valist *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname) |
Fill atom list with information from a PQR file. | |
int | Valist_readPDB (Valist *thee, Vparam *param, const char *iodev, const char *iofmt, const char *thost, const char *fname) |
Fill atom list with information from a PDB file. | |
void | Valist_buildMesh (Valist *thee, double size, const char *iodev, const char *iofmt, const char *thost, const char *fname) |
Build rectangular prismatic finite element mesh which surrounds molecule contained in Valist object. |
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Build rectangular prismatic finite element mesh which surrounds molecule contained in Valist object. The mesh will have rectangular sides and consist of 6 simplices and 8 vertices will all boundaries Dirichlet. The mesh will be written to the sock specified by the parameters below.
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Construct the atom list object.
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FORTRAN stub to construct the atom list object.
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Destroys atom list object.
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FORTRAN stub to destroy atom list object.
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Get pointer to particular atom in list.
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Get actual array of atom objects from the list.
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Get x-coordinate of molecule center.
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Get y-coordinate of molecule center.
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Get z-coordinate of molecule center.
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Get number of atoms in the list.
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Get total memory allocated for this object and its members.
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Fill atom list with information from a PDB file.
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Fill atom list with information from a PQR file.
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