model_mol.h File Reference

Library routines for processing molecular models. More...

#include "rwmodel.h"
#include "json.h"

Functions
string	component_element (Bcomponent *comp)
	Determines the element from the component description. More...
string	component_element (Bcomponent *comp, map< string, Bcomptype > &atompar)
	Determines the element from the type identifier. More...
JSvalue	model_elements (Bmodel *model, map< string, Bcomptype > &atompar)
	Calculates the elemental composition. More...

Detailed Description

Library routines for processing molecular models.

Author

Bernard Heymann

Date

Created: 20220215

Modified: 20220324

Function Documentation

component_element() [1/2]

string component_element

(

Bcomponent *

comp

)

Determines the element from the component description.

Parameters

*comp

component.

Returns

string element.

component_element() [2/2]

string component_element	(	Bcomponent *	comp,
		map< string, Bcomptype > &	atompar
	)

Determines the element from the type identifier.

Parameters

*comp	component.
atompar	atom type parameters.

Returns

string element, empty if not found.

model_elements()

JSvalue model_elements	(	Bmodel *	model,
		map< string, Bcomptype > &	atompar
	)

Calculates the elemental composition.

Parameters

*model	model.
atompar	atom type parameters.

Returns

JSvalue composition.