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mmeineke |
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#ifndef __AFINE_HPP__ |
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#define __AFINE_HPP__ |
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#include "Atom.hpp" |
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#include "Molecule.hpp" |
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class Afine{ |
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public: |
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Afine( Atom ** atoms, int n_atoms ); |
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Afine( Atom ** atoms, Molecule **molecules, |
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int n_atoms, int_n_molecules, |
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double box_x, double box_y, double box_z ); |
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~Afine(); |
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void transform( double &box_x, double &box_y, double &box_z, double scale ); |
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private: |
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double *c_qx; // atom position arrays |
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double *c_qy; |
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double *c_qz; |
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double *c_mqx; // molecular position arrays |
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double *c_mqy; |
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double *c_mqz; |
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double *c_tqx; // transformed positions |
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double *c_tqy; |
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double *c_tqz; |
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}; |
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#endif |