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AtomProperties Class Reference

#include <gromacs/topology/atomprop.h>

Description

Holds all the atom property information loaded.

Public Member Functions

 AtomProperties ()
 Default constructor.
 
 ~AtomProperties ()
 Default destructor.
 
std::string elementFromAtomNumber (int atomNumber)
 Get element string from atom number. More...
 
int atomNumberFromElement (const char *element)
 Get atom number from element string. More...
 
bool setAtomProperty (int eprop, const std::string &residueName, const std::string &atomName, real *value)
 Set atom property based on atomname. More...
 
AtomProperty * prop (int eprop)
 Get handle to property. More...
 
ResidueType * restype ()
 Get handle to residuetype library.
 

Member Function Documentation

int AtomProperties::atomNumberFromElement ( const char *  element)

Get atom number from element string.

Parameters
[in]elementName of element.
Returns
AtomNumber that was being looked for.
Todo:
This should be made const once the lazy implementation is done properly for the class.
std::string AtomProperties::elementFromAtomNumber ( int  atomNumber)

Get element string from atom number.

Parameters
[in]atomNumberAtomnumber to check.
Returns
Name of the element.
Todo:
This should be made const once the lazy implementation is done properly for the class.
AtomProperty * AtomProperties::prop ( int  eprop)

Get handle to property.

Parameters
[in]epropWhich property we need a handle to.
Returns
Pointer to property entry.
bool AtomProperties::setAtomProperty ( int  eprop,
const std::string &  residueName,
const std::string &  atomName,
real value 
)

Set atom property based on atomname.

Extract a value from the database. Returns true if this is successful, or false if not. Sets default value in the later case. The first time this function is called for this property the database will be initialized.

Parameters
[in]epropProperty to set.
[in]residueNameResidue name for entry.
[in]atomNameAtom name for entry.
[out]valueNew value to set or default.
Returns
If the operation has been succesful.

The documentation for this class was generated from the following files: