model_path.cpp File Reference

Library routines used for model processing. More...

#include "model_util.h"
#include "model_transform.h"
#include "model_select.h"
#include "model_compare.h"
#include "mol_transform.h"
#include "mol_compare.h"
#include "mol_util.h"
#include "symmetry.h"
#include "Matrix3.h"
#include "random_numbers.h"
#include "linked_list.h"
#include "utilities.h"

Functions
Matrix	model_shortest_path (Bmodel *model)
	Calculates the shortest path between every pair of vertices. More...
double	model_wiener_index (Bmodel *model)
	Calculates the Wiener index. More...
int	comp_link_check (Bcomponent *comp, Bcomponent *comp2)
int	comp_link_check (Bmodel *model, string &id1, string &id2)
Blink *	model_link_add (Bmodel *model, string &id1, string &id2)
int	model_check_path (Bmodel *model, Bcomponent **path)
double	model_add_path (Bmodel *model, Bcomponent **path)
int	comp_pick_next (int i, int n, Bcomponent *comp, Bcomponent **path, Bmodel *model)
Bmodel *	model_hamiltonian_cycle (Bmodel *model)
	Calculates the Hamiltonian cycles in a model. More...

Variables
int	verbose

Detailed Description

Library routines used for model processing.

Author

Bernard Heymann

Date

Created: 20060908

Modified: 20150208

Function Documentation

comp_link_check() [1/2]

int comp_link_check	(	Bcomponent *	comp,
		Bcomponent *	comp2
	)

comp_link_check() [2/2]

int comp_link_check	(	Bmodel *	model,
		string &	id1,
		string &	id2
	)

comp_pick_next()

int comp_pick_next	(	int	i,
		int	n,
		Bcomponent *	comp,
		Bcomponent **	path,
		Bmodel *	model
	)

model_add_path()

double model_add_path	(	Bmodel *	model,
		Bcomponent **	path
	)

model_check_path()

int model_check_path	(	Bmodel *	model,
		Bcomponent **	path
	)

model_hamiltonian_cycle()

Bmodel * model_hamiltonian_cycle

(

Bmodel *

model

)

Calculates the Hamiltonian cycles in a model.

Parameters

*model

model structure.

Returns

Bmodel* linked list of models with cycle links.

A Hamiltonian cycle passes through each component once.
The cycles are limited to the links in the input model.
Redundant cycles are discarded.
Only the first model in the linked list is used.
Each of the resultant models has links forming a Hamiltonian cycle.

Reference: H. Wiener, J. Am. Chem. Soc., 1947, 69, 17.

model_link_add()

Blink * model_link_add	(	Bmodel *	model,
		string &	id1,
		string &	id2
	)

model_shortest_path()

Matrix model_shortest_path

(

Bmodel *

model

)

Calculates the shortest path between every pair of vertices.

Parameters

*model

model structure.

Returns

Matrix path matrix.

The adjacency matrix is calculated as a starting point.
Only the first model in the linked list is used.

model_wiener_index()

double model_wiener_index

(

Bmodel *

model

)

Calculates the Wiener index.

Parameters

*model

model structure.

Returns

double average Wiener index.

The Wiener index is calculated as the sum of the elements of
the shortest path matrix.
Only the first model in the linked list is used.

Reference: H. Wiener, J. Am. Chem. Soc., 1947, 69, 17.

Variable Documentation

verbose

int verbose

extern