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#include "Integrator.hpp" |
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#include "MinimizerParameterSet.hpp" |
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using namespace std; |
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const int MIN_LSERROR = -1; |
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const int LS_ERROR = -1; |
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// base class of minimizer |
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class ShakeMinFramework; |
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class OOPSEMinimizer : public RealIntegrator{ |
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public: |
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bool bShake; |
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//constraint the bonds; |
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int shakeR(); |
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//int shakeR(); |
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//remove the force component along the bond direction |
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int shakeF(); |
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//int shakeF(); |
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// dimension of the model |
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int ndim; |
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//calculate the dimension od the model for minimization |
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void calcDim(); |
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ShakeMinFramework* shakeAlgo; |
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}; |
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