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Comparing trunk/src/restraints/Restraint.hpp (file contents):
Revision 1361 by cli2, Tue Sep 8 13:45:27 2009 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  
42   /**
# Line 54 | Line 54
54   #include "math/Vector3.hpp"
55   #include <map>
56  
57 < namespace oopse {
57 > namespace OpenMD {
58    
59    class Restraint {
60    public:
# Line 137 | Line 137 | namespace oopse {
137        restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
138      }
139      
140 +    void setPrintRestraint(bool printRest) {
141 +      printRest_ = printRest;
142 +    }
143 +
144      RealType getDisplacementForceConstant() { return kDisp_; }
145      RealType getTwistForceConstant() { return kTwist_; }
146      RealType getSwingXForceConstant() { return kSwingX_; }
# Line 144 | Line 148 | namespace oopse {
148      RealType getRestrainedTwistAngle() { return twist0_; }
149      RealType getRestrainedSwingXAngle() { return swingX0_; }
150      RealType getRestrainedSwingYAngle() { return swingY0_; }
151 <    std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
151 >    std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
152 >    bool getPrintRestraint() { return printRest_; }
153  
154    protected:
155  
# Line 157 | Line 162 | namespace oopse {
162      RealType twist0_;
163      RealType swingX0_;
164      RealType swingY0_;
165 +    bool printRest_;
166      
167      int restType_;
168      std::string restName_;

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