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Comparing:
trunk/src/constraints/ConstraintElem.hpp (file contents), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/constraints/ConstraintElem.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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  
43   #ifndef CONSTRAINTS_CONTRAINTELEM_HPP
# Line 45 | Line 46
46   #include "primitives/StuntDouble.hpp"
47   #include "utils/GenericData.hpp"
48   #include "utils/simError.h"
49 < namespace oopse {
49 > namespace OpenMD {
50    
51    /**
52     * @class ConstraintElem ConstraintElem.hpp "constraints/ConstraintElem.hpp"
# Line 94 | Line 95 | namespace oopse {
95      StuntDouble* getStuntDouble() { return sd_; }
96      
97      /**
98 <     * Returns the global index of this stuntdouble.
98 >     * Returns the global index of this stuntRealType.
99       * @return  the global index of this stuntdouble
100       */
101      int getGlobalIndex() {
# Line 102 | Line 103 | namespace oopse {
103      }
104      
105      /**
106 <     * Sets the global index of this stuntdouble.
106 >     * Sets the global index of this stuntRealType.
107       * @param new global index to be set
108       */
109      void setGlobalIndex(int index) {
# Line 454 | Line 455 | namespace oopse {
455      }
456      
457      /**
458 <     * Sets  the previous euler angles of this stuntdouble.
458 >     * Sets  the previous euler angles of this stuntRealType.
459       * @param euler  new euler angles
460       * @see #getEuler
461       * @note actual storage data is rotation matrix        
# Line 692 | Line 693 | namespace oopse {
693       * Returns the gradient of this stuntdouble
694       * @return the gradient of this stuntdouble
695       */
696 <    std::vector<double> getGrad() {
696 >    std::vector<RealType> getGrad() {
697        return sd_->getGrad();
698      }
699      
# Line 720 | Line 721 | namespace oopse {
721      }
722      
723      /** Returns the mass of this stuntdouble */
724 <    double getMass() {
724 >    RealType getMass() {
725        return sd_->getMass();
726      }
727      
# Line 728 | Line 729 | namespace oopse {
729       * Sets the mass of this stuntdoulbe
730       * @param mass the mass to be set
731       */        
732 <    void setMass(double mass) {
732 >    void setMass(RealType mass) {
733        sd_->setMass(mass);
734      }
735      
# Line 737 | Line 738 | namespace oopse {
738        return sd_->getType();
739      }
740      
741 <    /** Sets the name of this stuntdouble*/
741 >    /** Sets the name of this stuntRealType*/
742      void setType(const std::string& name) {
743        sd_->setType(name);
744      }

Comparing:
trunk/src/constraints/ConstraintElem.hpp (property svn:keywords), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/constraints/ConstraintElem.hpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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