/*
 * Copyright University of Reims Champagne-Ardenne
 * Authors and Contributors: Akilan RAJAMANI, Corentin LEFEBVRE, Johanna KLEIN,
 *                           Emmanuel PLUOT, Gaetan RUBEZ, Hassan KHARTABIL,
 *                           Jean-Charles BOISSON and Eric HENON
 * (24/07/2017)
 * jean-charles.boisson@univ-reims.fr, eric.henon@univ-reims.fr
 *
 * This software is a computer program whose purpose is to
 * detect and quantify interactions from electron density
 * obtained either internally from promolecular density or
 * calculated from an input wave function input file. It also
 * prepares for the visualization of isosurfaces representing
 * several descriptors (dg) coming from the IGM methodology.
 *
 * This software is governed by the CeCILL-C license under French law and
 * abiding by the rules of distribution of free software.  You can  use,
 * modify and/ or redistribute the software under the terms of the CeCILL-C
 * license as circulated by CEA, CNRS and INRIA at the following URL
 * "http://www.cecill.info".
 *
 * As a counterpart to the access to the source code and  rights to copy,
 * modify and redistribute granted by the license, users are provided only
 * with a limited warranty  and the software's author,  the holder of the
 * economic rights,  and the successive licensors  have only  limited
 * liability.
 *
 * In this respect, the user's attention is drawn to the risks associated
 * with loading,  using,  modifying and/or developing or reproducing the
 * software by the user in light of its specific status of free software,
 * that may mean  that it is complicated to manipulate,  and  that  also
 * therefore means  that it is reserved for developers  and  experienced
 * professionals having in-depth computer knowledge. Users are therefore
 * encouraged to load and test the software's suitability as regards their
 * requirements in conditions enabling the security of their systems and/or
 * data to be ensured and,  more generally, to use and operate it in the
 * same conditions as regards security.
 *
 * The fact that you are presently reading this means that you have had
 * knowledge of the CeCILL-C license and that you accept its terms.
 *
 * */

/**
 * @file vmdFileGenerator.h
 * @brief Header of functions generating vmd files. */

#ifndef _VMDFILEGENERATOR_H_
#define _VMDFILEGENERATOR_H_

// STL
#include <cstdio>
#include <ostream>

// LOCAL
#include <vmdKeywords.h>
#include <vector>
#include <general.h>

/**
 * @brief Generate the VMD file atContr
 * @param rep The information for the variable content
 * @param QMmode True if a wave function is used to derive the electron density, else false for a promolecular calculation*/
void generateVMDAtContribInterFile(const std::string *rep, const bool QMmode);

/**
 * @brief Generate the VMD file igm
 * @param rep The information for the variable content */
void generateVMDigmFile(const std::string *rep);


/**
 *  * @brief Generate the VMD file ncc
 *   * @param rep The information for the variable content */
void generateVMDAtomDOIFile(const std::string *rep);

/**
 * @brief Generate the VMD file nci
 * @param rep The information for the variable content */
void generateVMDnciFile(const std::string *rep);

/**
 * @brief Generate the VMD file nci
 * @param rep The information for the variable content 
 * @param cpList All the information for each critical point found */
void generateVMDCriticPointsFile(const std::string *rep, std::vector<criticalpoint>  cpList);

/**
 * @fn std::string convertToVMDAtomSelect(std::string str)       
 * @brief convert a fragment definition in IGMPLOT in an atom selection for vmd session
 * @param str The string to be converted               
 * @return the converted string */
std::string convertToVMDAtomSelect(std::string str);

/**
 * @fn void generateVMDelfFile(const std::string *rep)    
 * @brief write the VMD script to display ELF isosurfaces 
 * @param rep The information for the variable content  */
void generateVMDelfFile(const std::string *rep);

/**
 * @fn void generateVMDPAULIFile(const std::string *rep)    
 * @brief write the VMD script to display IGM dg/rho isosurfaces colored with PAULI exchange isosurfaces 
 * @param rep The information for the variable content  */
void generateVMDPAULIFile(const std::string *rep);

#endif
