source: src/Fragmentation/MatrixContainer.hpp@ a9b86d

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Last change on this file since a9b86d was a9b86d, checked in by Frederik Heber <heber@…>, 14 years ago

Split up modules parser.[ch]pp into one module per class.

  • fixed inclusion of parser.hpp in some other files.
  • for the moment we have to use libMolecuilderUI for joiner and analyzer.
  • Removed inline definition from FixedDigitNumber().
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * MatrixContainer.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef MATRIXCONTAINER_HPP_
9#define MATRIXCONTAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "boost/serialization/array.hpp"
17
18#include "boost/multi_array.hpp"
19
20/** Contains a sequence of matrices parsed from file.
21 *
22 */
23class MatrixContainer {
24 public:
25 double ***Matrix;
26 int **Indices;
27 char **Header;
28 int MatrixCounter;
29 int *RowCounter;
30 int *ColumnCounter;
31
32 MatrixContainer();
33 virtual ~MatrixContainer();
34
35 bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
36 bool ParseMatrix(std::istream &input, int skiplines, int skipcolumns, int MatrixNr);
37 virtual bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
38 bool AllocateMatrix(char **GivenHeader, int MCounter, int *RCounter, int *CCounter);
39 bool ResetMatrix();
40 double FindMinValue();
41 double FindMaxValue();
42 bool SetLastMatrix(double value, int skipcolumns);
43 bool SetLastMatrix(double **values, int skipcolumns);
44 //bool ParseIndices();
45 //bool SumSubValues();
46 bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySets, int Order);
47 bool WriteTotalFragments(const char *name, const char *prefix);
48 bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);
49};
50
51std::ostream & operator << (std::ostream &ost, const MatrixContainer &m);
52
53#endif /* MATRIXCONTAINER_HPP_ */
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