/* 
 *            Copyright 2009-2018 The VOTCA Development Team
 *                       (http://www.votca.org)
 *
 *      Licensed under the Apache License, Version 2.0 (the "License")
 *
 * You may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *              http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */

#ifndef VOTCA_XTP_GRIDBOX_H
#define	VOTCA_XTP_GRIDBOX_H

#include <votca/tools/vec.h>
#include <votca/xtp/grid_containers.h>
#include <votca/xtp/aoshell.h>

namespace votca { namespace xtp {


        struct GridboxRange{
                int start;
                int size;
            };
        class GridBox {
            
        public: 
            
            const std::vector<Eigen::Vector3d>& getGridPoints() const{return grid_pos;}
            
            const std::vector<double>& getGridWeights() const{return weights;}
            
            const std::vector<const AOShell* >& getShells() const{return significant_shells;}
            
            const std::vector<GridboxRange>& getAOranges() const{return aoranges;}
            
            unsigned size() const{return grid_pos.size();}
            
            unsigned Shellsize() const{return significant_shells.size();}
            
            unsigned Matrixsize() const{return matrix_size;}
            
            
            void addGridBox(const GridBox& box){
                const std::vector<Eigen::Vector3d>& p=box.getGridPoints();
                const std::vector<double>& w=box.getGridWeights();
                for (unsigned i=0;i<w.size();++i){
                    grid_pos.push_back(p[i]);
                    weights.push_back(w[i]);
                }
                return;
            }
            
            void addGridPoint(const GridContainers::Cartesian_gridpoint& point){
                grid_pos.push_back(point.grid_pos);
                weights.push_back(point.grid_weight);
            };
            
            void addShell(const AOShell* shell){
              significant_shells.push_back(shell);  
              matrix_size+=shell->getNumFunc();
            };
            
            void prepareDensity(){
                densities.reserve(grid_pos.size());
            }
            
            void addDensity(double density){
                densities.push_back(density);
            }
            
            const std::vector<double>& getGridDensities() const{return densities;}
            
            void PrepareForIntegration();
            
            Eigen::MatrixXd ReadFromBigMatrix (const Eigen::MatrixXd& bigmatrix)const;
            
            void AddtoBigMatrix(Eigen::MatrixXd& bigmatrix,const Eigen::MatrixXd& smallmatrix)const;
            
            void setIndexoffirstgridpoint(unsigned indexoffirstgridpoint){_indexoffirstgridpoint=indexoffirstgridpoint;}
            unsigned getIndexoffirstgridpoint() const{return _indexoffirstgridpoint;}
            
            static bool compareGridboxes(GridBox& box1,GridBox& box2 ){
                if(box1.Matrixsize()!=box2.Matrixsize()){
                    return false;
                }
                if(box1.Shellsize()!=box2.Shellsize()){
                    return false;
                }
                for(unsigned i=0;i<box1.significant_shells.size();++i){
                    if(box1.significant_shells[i]!=box2.significant_shells[i]){
                        return false;
                    }
                    
                }
                return true;
            }
            
            
            
        private:
            
                unsigned _indexoffirstgridpoint;
                unsigned matrix_size=0;
                std::vector<GridboxRange> aoranges;
                std::vector<GridboxRange> ranges;
                std::vector<GridboxRange> inv_ranges;
                std::vector< Eigen::Vector3d > grid_pos;//bohr
                std::vector<const AOShell* > significant_shells;
                std::vector< double > weights;
                std::vector< double > densities;
                
            };

       

    }}
#endif	// VOTCA_XTP_GRIDBOX_H