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Comparing trunk/src/applications/staticProps/StaticAnalyser.hpp (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
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).          
39 + * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 + * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42   #ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43   #define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
44  
45 < namespace oopse {
45 > namespace OpenMD {
46   #include <string>
47   #include "brains/SimInfo.hpp"
48  
49 < class StaticAnalyser{
50 <    public:
51 <        StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1) {}
52 <        virtual ~StaticAnalyser() {}
53 <        virtual void process()=0;
49 >  class StaticAnalyser{
50 >  public:
51 >    StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
52 >    virtual ~StaticAnalyser() {}
53 >    virtual void process()=0;
54  
55 <        void setOutputName(const std::string& filename) {
56 <          outputFilename_ = filename;
57 <        }
55 >    void setOutputName(const std::string& filename) {
56 >      outputFilename_ = filename;
57 >    }
58          
59 <        const std::string& getOutputFileName() const {
60 <          return outputFilename_;
61 <        }
59 >    const std::string& getOutputFileName() const {
60 >      return outputFilename_;
61 >    }
62          
63 <        void setStep(int step) {
64 <          assert(step > 0);
65 <          step_ =step;    
66 <        }
63 >    void setStep(int step) {
64 >      assert(step > 0);
65 >      step_ =step;    
66 >    }
67  
68 <        int getStep() { return step_;}
68 >    int getStep() { return step_;}
69  
70 <    protected:
71 <        SimInfo* info_;
72 <        Snapshot* currentSnapshot_;
73 <        std::string dumpFilename_;        
74 <        std::string outputFilename_;
75 <        int step_;        
76 < };
70 >  protected:
71 >    SimInfo* info_;
72 >    Snapshot* currentSnapshot_;
73 >    std::string dumpFilename_;        
74 >    std::string outputFilename_;
75 >    int step_;
76 >    bool usePeriodicBoundaryConditions_;
77 >  };
78  
79   }
80   #endif

Comparing trunk/src/applications/staticProps/StaticAnalyser.hpp (property svn:keywords):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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