ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/StaticAnalyser.hpp
(Generate patch)

Comparing trunk/src/applications/staticProps/StaticAnalyser.hpp (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 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]  Vardeman & Gezelter, in progress (2009).                        
40   */
41   #ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
42   #define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43  
44 < namespace oopse {
44 > namespace OpenMD {
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 >  class StaticAnalyser{
49 >  public:
50 >    StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
51 >    virtual ~StaticAnalyser() {}
52 >    virtual void process()=0;
53  
54 <        void setOutputName(const std::string& filename) {
55 <          outputFilename_ = filename;
56 <        }
54 >    void setOutputName(const std::string& filename) {
55 >      outputFilename_ = filename;
56 >    }
57          
58 <        const std::string& getOutputFileName() const {
59 <          return outputFilename_;
60 <        }
58 >    const std::string& getOutputFileName() const {
59 >      return outputFilename_;
60 >    }
61          
62 <        void setStep(int step) {
63 <          assert(step > 0);
64 <          step_ =step;    
65 <        }
62 >    void setStep(int step) {
63 >      assert(step > 0);
64 >      step_ =step;    
65 >    }
66  
67 <        int getStep() { return step_;}
67 >    int getStep() { return step_;}
68  
69 <    protected:
70 <        SimInfo* info_;
71 <        Snapshot* currentSnapshot_;
72 <        std::string dumpFilename_;        
73 <        std::string outputFilename_;
74 <        int step_;        
75 < };
69 >  protected:
70 >    SimInfo* info_;
71 >    Snapshot* currentSnapshot_;
72 >    std::string dumpFilename_;        
73 >    std::string outputFilename_;
74 >    int step_;
75 >    bool usePeriodicBoundaryConditions_;
76 >  };
77  
78   }
79   #endif

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines