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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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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] 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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|
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#ifndef SELECTION_SELECTIONEVALUATOR_HPP |
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#define SELECTION_SELECTIONEVALUATOR_HPP |
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|
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#include <map> |
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#include <string> |
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#include <vector> |
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#include <fstream> |
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|
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#include "brains/SimInfo.hpp" |
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#include "selection/SelectionToken.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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#include "utils/StringUtils.hpp" |
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namespace OpenMD { |
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|
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|
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/** |
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* @class SelectionEvaluator SelectionEvaluator.hpp "selection/SelectionEvaluator" |
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* @brief Evalute the tokens compiled by SelectionCompiler and return a OpenMDBitSet |
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*/ |
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class SelectionEvaluator{ |
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public: |
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|
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SelectionEvaluator(SimInfo* info); |
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|
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bool loadScriptString(const std::string& script); |
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bool loadScriptFile(const std::string& filename); |
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|
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OpenMDBitSet evaluate(); |
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|
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/** |
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* Tests if the result from evaluation of script is dynamic. |
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*/ |
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bool isDynamic() { |
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return isDynamic_; |
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} |
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|
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bool hadRuntimeError() const{ |
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return error; |
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} |
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|
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std::string getErrorMessage() const { |
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return errorMessage; |
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} |
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|
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|
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int getLinenumber() { |
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return linenumbers[pc]; |
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} |
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|
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std::string getLine() { |
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int ichBegin = lineIndices[pc]; |
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int ichEnd; |
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if ((ichEnd = script.find('\r', ichBegin)) == std::string::npos && |
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(ichEnd = script.find('\n', ichBegin)) == std::string::npos) { |
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ichEnd = script.size(); |
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} |
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return script.substr(ichBegin, ichEnd); |
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} |
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|
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private: |
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|
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void clearState(); |
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|
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bool loadScript(const std::string& filename, const std::string& script); |
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|
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bool loadScriptFileInternal(const std::string& filename); |
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|
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|
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void clearDefinitionsAndLoadPredefined(); |
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|
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void define(); |
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void select(OpenMDBitSet& bs); |
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void predefine(const std::string& script); |
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|
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void instructionDispatchLoop(OpenMDBitSet& bs); |
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|
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void withinInstruction(const Token& instruction, OpenMDBitSet& bs); |
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|
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OpenMDBitSet comparatorInstruction(const Token& instruction); |
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void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue); |
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OpenMDBitSet nameInstruction(const std::string& name); |
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OpenMDBitSet indexInstruction(const boost::any& value); |
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OpenMDBitSet expression(const std::vector<Token>& tokens, int pc); |
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|
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OpenMDBitSet lookupValue(const std::string& variable); |
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|
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OpenMDBitSet hull(); |
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|
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void evalError(const std::string& message) { |
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sprintf( painCave.errMsg, |
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"SelectionEvaluator Error: %s\n", message.c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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void unrecognizedCommand(const Token& token) { |
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evalError("unrecognized command:" + boost::any_cast<std::string>(token.value)); |
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} |
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|
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void unrecognizedExpression() { |
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evalError("unrecognized expression"); |
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} |
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|
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void unrecognizedAtomProperty(int property){ |
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evalError("unrecognized atom property"); |
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} |
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|
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void unrecognizedIdentifier(const std::string& identifier) { |
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evalError("unrecognized identifier:" + identifier); |
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} |
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|
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void invalidIndexRange(std::pair<int, int> range) { |
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evalError("invalid index range: [" + toString(range.first) + ", " + toString(range.second) + ")"); |
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} |
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|
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void invalidIndex(int index) { |
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evalError("invalid index : " + toString(index) ); |
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} |
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|
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|
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bool containDynamicToken(const std::vector<Token>& tokens); |
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|
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RealType getCharge(Atom* atom); |
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|
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SelectionCompiler compiler; |
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|
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//const static int scriptLevelMax = 10; |
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//int scriptLevel; |
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|
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//Context stack[scriptLevelMax]; |
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|
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std::string filename; |
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std::string script; |
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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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unsigned int pc; // program counter |
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|
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bool error; |
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std::string errorMessage; |
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|
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std::vector<Token> statement; |
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int statementLength; |
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|
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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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|
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typedef std::map<std::string, boost::any > VariablesType; |
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VariablesType variables; |
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|
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bool isDynamic_; |
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bool isLoaded_; |
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|
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}; |
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|
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} |
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#endif |
