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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.
branches/development/src/applications/staticProps/StaticAnalyser.hpp (file contents), Revision 1808 by gezelter, Mon Oct 22 20:42:10 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  
44 – namespace oopse {
45   #include <string>
46   #include "brains/SimInfo.hpp"
47  
48 < class StaticAnalyser{
49 <    public:
50 <        StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1) {}
51 <        virtual ~StaticAnalyser() {}
52 <        virtual void process()=0;
48 > namespace OpenMD {
49  
50 <        void setOutputName(const std::string& filename) {
51 <          outputFilename_ = filename;
52 <        }
50 >  class StaticAnalyser{
51 >  public:
52 >    StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
53 >    virtual ~StaticAnalyser() {}
54 >    virtual void process()=0;
55 >
56 >    void setOutputName(const std::string& filename) {
57 >      outputFilename_ = filename;
58 >    }
59          
60 <        const std::string& getOutputFileName() const {
61 <          return outputFilename_;
62 <        }
60 >    const std::string& getOutputFileName() const {
61 >      return outputFilename_;
62 >    }
63          
64 <        void setStep(int step) {
65 <          assert(step > 0);
66 <          step_ =step;    
67 <        }
64 >    void setStep(int step) {
65 >      assert(step > 0);
66 >      step_ =step;    
67 >    }
68  
69 <        int getStep() { return step_;}
69 >    int getStep() { return step_;}
70  
71 <    protected:
72 <        SimInfo* info_;
73 <        Snapshot* currentSnapshot_;
74 <        std::string dumpFilename_;        
75 <        std::string outputFilename_;
76 <        int step_;        
77 < };
71 >  protected:
72 >    SimInfo* info_;
73 >    Snapshot* currentSnapshot_;
74 >    std::string dumpFilename_;        
75 >    std::string outputFilename_;
76 >    int step_;
77 >    bool usePeriodicBoundaryConditions_;
78 >  };
79  
80   }
81   #endif

Comparing:
trunk/src/applications/staticProps/StaticAnalyser.hpp (property svn:keywords), Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
branches/development/src/applications/staticProps/StaticAnalyser.hpp (property svn:keywords), Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

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