RI.hpp

/**  ***************************************************************  **/
/**  regidx C++ code - 2016                                           **/
/**                                                                   **/
/**       ** Registry Index for Bilayer Carbon Based Systems **       **/
/**                                                                   **/
/**  Written by Pedro Brandimarte (brandimarte@gmail.com)             **/
/**                                                                   **/
/**  Copyright (c), All Rights Reserved                               **/
/**                                                                   **/
/**  This program is free software. You can redistribute it and/or    **/
/**  modify it under the terms of the GNU General Public License      **/
/**  (version 3 or later) as published by the Free Software           **/
/**  Foundation <http://fsf.org/>.                                    **/
/**                                                                   **/
/**  This program is distributed in the hope that it will be useful,  **/
/**  but WITHOUT ANY WARRANTY, without even the implied warranty of   **/
/**  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the     **/
/**  GNU General Public License for more details (file 'LICENSE_GPL'  **/
/**  distributed along with this program or at                        **/
/**  <http://www.gnu.org/licenses/gpl.html>).                         **/
/**  ***************************************************************  **/
/**  File: RI.hpp                                                     **/
/**                                                                   **/
/**  Description: Interface of registry index computation             **/
/**                                                                   **/
/**   - reads the coordinates from bottom and top structures from     **/
/**   two given xyz input files;                                      **/
/**                                                                   **/
/**  Written by Pedro Brandimarte, Feb 2016.                          **/
/**  Centro de Fisica de Materiales - CFM                             **/
/**  Donostia - San Sebastian, Spain                                  **/
/**  e-mail: brandimarte@gmail.com                                    **/
/**  ***************************** HISTORY *************************  **/
/**  Original version:    February 2016                               **/
/**  ***************************************************************  **/

typedef struct Atom *atm;
struct Atom { double x; double y; atm next; };

/* Collect required informations from coordinate 'XYZ' input files. */
void RIinit (char *exec, char *bot, char *top);

/* Read coordinate 'XYZ' file. */
void RIreadXYZ (char *workDir, char *xyzName, atm head);

/* Compute the total overlap. */
void RIoverlap (char *rad);

/* Euclidiam distance between two vectors in R2. */
double RIdist (atm b, atm t);

/* Compute the registry index. */
void RI (int nAA = 131, int nAB = 65);

/* Free memory. */
void RIfree ();