Candidate_v1.6.1
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Last change
on this file was a9b86d, checked in by Frederik Heber <heber@…>, 13 years ago |
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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().
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Property mode
set to
100644
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File size:
885 bytes
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| 1 | /*
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| 2 | * HessianMatrix.hpp
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| 3 | *
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| 4 | * Created on: Sep 15, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef HESSIANMATRIX_HPP_
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| 9 | #define HESSIANMATRIX_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "MatrixContainer.hpp"
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| 17 |
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| 18 | class KeySetsContainer;
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| 19 |
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| 20 | /** Represents a parsed hessian matrix (second derivatives).
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| 21 | *
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| 22 | */
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| 23 | class HessianMatrix : public MatrixContainer {
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| 24 | public:
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| 25 | HessianMatrix();
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| 26 | //~HessianMatrix();
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| 27 | bool ParseIndices(char *name);
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| 28 | bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
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| 29 | bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
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| 30 | bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
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| 31 | private:
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| 32 | bool IsSymmetric;
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| 33 | };
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| 34 |
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| 35 |
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| 36 |
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| 37 | #endif /* HESSIANMATRIX_HPP_ */
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