AtomProperties Class Reference

#include <gromacs/topology/atomprop.h>

Description

Holds all the atom property information loaded.

Classes
class	Impl
	Implementation detail type for Atomproperties. More...

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...

Member Function Documentation

int AtomProperties::atomNumberFromElement

(

const char *

element

)

Get atom number from element string.

Parameters

[in]

element

Name 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]

atomNumber

Atomnumber 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]

eprop

Which 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]	eprop	Property to set.
[in]	residueName	Residue name for entry.
[in]	atomName	Atom name for entry.
[out]	value	New value to set or default.

Returns

If the operation has been succesful.

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

• api/legacy/include/gromacs/topology/atomprop.h
• src/gromacs/topology/atomprop.cpp