/*   []----------------------------------------[]
      |               ReadInput.h              |
     []----------------------------------------[]
      |                                        |
      |   AUTHOR:    MFSomers 2005.            |
      |   USE:       Read input files ...      |
      |                                        |
     []----------------------------------------[]
*/

// Copyright (C) 2005 M.F. Somers, Theoretical Chemistry Department, Leiden University
//
// This is free software; you can redistribute it and/or modify it under the terms of
// the GNU Lesser General Public License as published by the Free Software Foundation.
//
// http://www.gnu.org/licenses/lgpl.txt

#if !defined(__READ_INPUT_INCLUDED__)

#define __READ_INPUT_INCLUDED__

#include "Global.h"
#include "Vector.h"
#include "Constants.h"
#include "ClassicalDynamics.h"

#include "PointPair.h"
#include "Coulomb.h"
#include "Gravity.h"
#include "Harmonic.h"
#include "Morse.h"
#include "LennardJones.h"
#include "Rydberg.h"

#include "NewtonDynamics.h"
#include "SteepestDescent.h"

#include "Bending.h"
#include "Torsional.h"

#include "DistanceConstraint.h"

#include <cstdio>
#include <cctype>
#include <cstring>

#define MAX_LINE_LENGTH 4096      

/* ------------------------------------------------------------------------------------- */
/* definition of a color table */

typedef struct { Vector RGB;
                 int Id;
	       } Color;
typedef Color *ColorPointer;
typedef vector<ColorPointer> ColorList;
typedef ColorList *ColorListPointer;

/* ------------------------------------------------------------------------------------- */
/* definition of the structure of data read from files */

typedef struct { ParticleListPointer       Particles;
		 InteractionListPointer    Interactions;
		 ColorListPointer          Colors;
		 ConstraintListPointer     Constraints;
		 Particle                  DefaultParticle;
		 double                    Time, TimeStep, EndTime, AccuracyEnergy, AutoSnapShotTimeStep, NextAutoSnapShotTime;
		 double                    MaxStepSizeConformation, AccuracyConformation;
		 int                       Periodicity, DoDynamics, DoConformation, MaxStepsConformation;
		 int                       ConstantTemperature;
		 unsigned int              NrOfAutoSnapshotsToTake;
		 double                    BoltzmannConstant, TargetTemperature, TemperatureReScaleTime, RandomMomentaFactor;
                 double                    GammaFactor, CenterOfMassRemovalFactor;
		 Vector                    Translation, Scale, RotationAxis, TheBox;
		 Vector                    *TheBoxPointer;
		 double                    RotationAngle;
               } InputFileDataType;

/* ------------------------------------------------------------------------------------- */

int ReadDataFromFile( char *FileName, InputFileDataType& TheData, int &LineNumber, FILE *InFile = NULL );
int WriteDataToFile( char *FileName, InputFileDataType& TheData, FILE *OutFile = NULL );

void DeleteInteractionList( InteractionListPointer& Interactions );
void DeleteParticleList( ParticleListPointer& Particles );
void DeleteColorList( ColorListPointer& Colors );
void DeleteConstraintList( ConstraintListPointer& Constraints );

void DeleteTheData( InputFileDataType& TheData );

int AddParticleToList( ParticleListPointer& Particles, Particle& P );
int AddInteractionToList( InteractionListPointer& Interactions, Interaction& I );
int AddConstraintToList( ConstraintListPointer& Constraints, Constraint& C );
int AddColorToList( ColorListPointer& Colors, Color& TheColor );

int DeleteInteractionFromList( InteractionListPointer& Interactions, unsigned int Id );
int DeleteParticleFromList( ParticleListPointer& Particles, unsigned int Id );
int DeleteConstraintFromList( ConstraintListPointer& Constraints, unsigned int Id );
int DeleteColorFromList( ColorListPointer& Colors, int Id );

void SortInteractionList( InteractionListPointer& Interactions );
void SortParticleList( ParticleListPointer& Particles );
void SortColorList( ColorListPointer& Colors );
void SortConstraintList( ConstraintListPointer& Constraints );

/* ------------------------------------------------------------------------------------- */

#endif