/*  -*- c++ -*-  */
#ifndef EIGENVECTORINFO_H
#define EIGENVECTORINFO_H

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2009 Stanford University and the Authors.           *
 * Authors: Chris Sweet                                                       *
 * Contributors: Christopher Bruns                                            *
 *                                                                            *
 * Permission is hereby granted, free of charge, to any person obtaining a    *
 * copy of this software and associated documentation files (the "Software"), *
 * to deal in the Software without restriction, including without limitation  *
 * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
 * and/or sell copies of the Software, and to permit persons to whom the      *
 * Software is furnished to do so, subject to the following conditions:       *
 *                                                                            *
 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
 *                                                                            *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
 * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
 * -------------------------------------------------------------------------- */

#include <string>
#include <iostream>
#include <vector>

using std::cout;
using std::endl;
namespace ProtoMol
{
  //_________________________________________________________________XYZ
  /**
   * Container holding coordinates/Vector3D and names
   */
  struct EigenvectorInfo {
    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    // Constructors, destructors, assignment
    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    EigenvectorInfo() : myEigenvectorLength ( 0 ), myNumEigenvectors ( 0 ), myNumUsedEigenvectors( 0 ),
        myEigenvectors ( 0 ), myOrigCEigval( 0.0 ), myNewCEigval( 0.0 ), myOrigTimestep( 0.0 ), 
        reDiagonalize( false ),
        mySingleEigs( 0 ), myEigVecChanged( true ), myMinimumLimit( 0.5 ), currentMode( -1 ) {};

    EigenvectorInfo( unsigned int n, unsigned int m ) : myEigenvectorLength( n ), myNumEigenvectors( m ), myNumUsedEigenvectors( m ),
        myMaxEigenvalue( 0.0 ), myEigenvectors ( new double[n * m * 3] ), 
        myOrigCEigval( 0.0 ), myNewCEigval( 0.0 ), myOrigTimestep( 0.0 ), reDiagonalize( false ),
        mySingleEigs( 0 ),
        myEigVecChanged( true ), myMinimumLimit( 0.5 ), currentMode( -1 ) {}

    ~EigenvectorInfo() {
      if ( myEigenvectors ) {
        delete [] myEigenvectors;
        myEigenvectors = 0;
      }
      if ( mySingleEigs ) {
        delete [] mySingleEigs;
        mySingleEigs = 0;
      }
    };

    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    // New methods of class EigenvectorInfo
    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    bool initializeEigenvectors() {
      try {

        myEigenvectors = new double[myEigenvectorLength * myNumEigenvectors * 3];

      } catch ( std::bad_alloc& ) {

        return false;

      }

      return true;

    }

    float* getFloatEigPointer() {

      //no eigenvectors assigned?
      if(!myEigenvectors) return (float*)0;

      const unsigned int arrayLen = myEigenvectorLength * myNumEigenvectors * 3;

      //assign storage if required
      if(!mySingleEigs) {  

        try {
          mySingleEigs = new float[arrayLen];
        } catch ( std::bad_alloc& ) {
          return (float*)0;
        }

      }

      //update values if double array updated
      if(myEigVecChanged) {

        for( unsigned int i=0; i<arrayLen; i++)
          mySingleEigs[i] = (float)myEigenvectors[i];

        myEigVecChanged = false;

      }

      return mySingleEigs;

    }

    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    // My data members
    //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    // Eigenvector information
    unsigned int myEigenvectorLength;
    unsigned int myNumEigenvectors;
    unsigned int myNumUsedEigenvectors;
    double myMaxEigenvalue;
    double *myEigenvectors;
    
    //Current and original max subspace eigenvalue, 
    //for adaptive timestep
    double myOrigCEigval, myNewCEigval;
    double myOrigTimestep;

    //re-diagonalization flag
    bool reDiagonalize;
    
    //OpenMM single precision interface
    float *mySingleEigs;
    bool myEigVecChanged;

    double myMinimumLimit;

    //Analytic integrator
    std::vector< double > myEigenvalues;
    int currentMode;


  };
}
#endif /* EIGENVECTORINFO_H */