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root/OpenMD/trunk/src/selection/SelectionEvaluator.hpp
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Comparing trunk/src/selection/SelectionEvaluator.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1903 by gezelter, Tue Jul 16 18:58:08 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 74 | Line 74 | namespace OpenMD {
74      bool loadScriptFile(const std::string& filename);
75          
76      OpenMDBitSet evaluate();
77 +    OpenMDBitSet evaluate(int frame);
78          
79      /**
80       * Tests if the result from evaluation of script is dynamic.
# Line 104 | Line 105 | namespace OpenMD {
105        }            
106        return script.substr(ichBegin, ichEnd);
107      }
108 +    bool hasSurfaceArea() { return hasSurfaceArea_; }
109 +    RealType getSurfaceArea() {
110 +      if (hasSurfaceArea_) {
111 +        return surfaceArea_;
112 +      } else {
113 +        sprintf( painCave.errMsg,
114 +                 "SelectionEvaluator Error: %s\n", "No Surface Area For You!");
115 +        painCave.severity = OPENMD_ERROR;
116 +        painCave.isFatal = 1;
117 +        simError();
118 +        return 0.0;
119 +      }
120 +    }
121 +
122    
123    private:
124  
# Line 118 | Line 133 | namespace OpenMD {
133          
134      void define();
135      void select(OpenMDBitSet& bs);
136 +    void select(OpenMDBitSet& bs, int frame);
137      void predefine(const std::string& script);
138  
139      void instructionDispatchLoop(OpenMDBitSet& bs);
140 +    void instructionDispatchLoop(OpenMDBitSet& bs, int frame);
141  
142      void withinInstruction(const Token& instruction, OpenMDBitSet& bs);
143 +    void withinInstruction(const Token& instruction, OpenMDBitSet& bs, int frame);
144 +    OpenMDBitSet allInstruction();
145          
146      OpenMDBitSet comparatorInstruction(const Token& instruction);
147 +    OpenMDBitSet comparatorInstruction(const Token& instruction, int frame);
148      void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue);
149 +    void compareProperty(StuntDouble* sd, OpenMDBitSet& bs, int property, int comparator, float comparisonValue, int frame);
150      OpenMDBitSet nameInstruction(const std::string& name);
151      OpenMDBitSet indexInstruction(const boost::any& value);
152      OpenMDBitSet expression(const std::vector<Token>& tokens, int pc);
153 +    OpenMDBitSet expression(const std::vector<Token>& tokens, int pc, int frame);
154  
155      OpenMDBitSet lookupValue(const std::string& variable);
156  
157      OpenMDBitSet hull();
158 +    OpenMDBitSet hull(int frame);
159          
160      void evalError(const std::string& message) {
161        sprintf( painCave.errMsg,
# Line 170 | Line 193 | namespace OpenMD {
193      bool containDynamicToken(const std::vector<Token>& tokens);
194  
195      RealType getCharge(Atom* atom);
196 +    RealType getCharge(Atom* atom, int frame);
197          
198      SelectionCompiler compiler;
199  
# Line 203 | Line 227 | namespace OpenMD {
227  
228      bool isDynamic_;
229      bool isLoaded_;
230 +    bool hasSurfaceArea_;
231 +    RealType surfaceArea_;
232          
233    };
234  

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