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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#ifndef SELECTION_SELECTIONEVALUATOR_HPP |
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#include "selection/SelectionCompiler.hpp" |
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#include "selection/NameFinder.hpp" |
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#include "selection/DistanceFinder.hpp" |
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+ |
#include "selection/HullFinder.hpp" |
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#include "selection/IndexFinder.hpp" |
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#include "utils/OpenMDBitSet.hpp" |
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#include "primitives/StuntDouble.hpp" |
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OpenMDBitSet expression(const std::vector<Token>& tokens, int pc); |
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OpenMDBitSet lookupValue(const std::string& variable); |
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|
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OpenMDBitSet hull(); |
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void evalError(const std::string& message) { |
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sprintf( painCave.errMsg, |
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std::vector<int> linenumbers; |
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std::vector<int> lineIndices; |
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std::vector<std::vector<Token> > aatoken; |
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int pc; // program counter |
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> |
unsigned int pc; // program counter |
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bool error; |
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std::string errorMessage; |
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SimInfo* info; |
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NameFinder nameFinder; |
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DistanceFinder distanceFinder; |
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HullFinder hullFinder; |
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IndexFinder indexFinder; |
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int nStuntDouble; //nGLOBALatoms + nGLOBALrigidbodies |
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