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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.
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   #ifndef CONSTRAINTS_CONTRAINTELEM_HPP
# Line 45 | Line 45
45   #include "primitives/StuntDouble.hpp"
46   #include "utils/GenericData.hpp"
47   #include "utils/simError.h"
48 < namespace oopse {
48 > namespace OpenMD {
49    
50    /**
51     * @class ConstraintElem ConstraintElem.hpp "constraints/ConstraintElem.hpp"
# Line 94 | Line 94 | namespace oopse {
94      StuntDouble* getStuntDouble() { return sd_; }
95      
96      /**
97 <     * Returns the global index of this stuntdouble.
97 >     * Returns the global index of this stuntRealType.
98       * @return  the global index of this stuntdouble
99       */
100      int getGlobalIndex() {
# Line 102 | Line 102 | namespace oopse {
102      }
103      
104      /**
105 <     * Sets the global index of this stuntdouble.
105 >     * Sets the global index of this stuntRealType.
106       * @param new global index to be set
107       */
108      void setGlobalIndex(int index) {
# Line 454 | Line 454 | namespace oopse {
454      }
455      
456      /**
457 <     * Sets  the previous euler angles of this stuntdouble.
457 >     * Sets  the previous euler angles of this stuntRealType.
458       * @param euler  new euler angles
459       * @see #getEuler
460       * @note actual storage data is rotation matrix        
# Line 692 | Line 692 | namespace oopse {
692       * Returns the gradient of this stuntdouble
693       * @return the gradient of this stuntdouble
694       */
695 <    std::vector<double> getGrad() {
695 >    std::vector<RealType> getGrad() {
696        return sd_->getGrad();
697      }
698      
# Line 720 | Line 720 | namespace oopse {
720      }
721      
722      /** Returns the mass of this stuntdouble */
723 <    double getMass() {
723 >    RealType getMass() {
724        return sd_->getMass();
725      }
726      
# Line 728 | Line 728 | namespace oopse {
728       * Sets the mass of this stuntdoulbe
729       * @param mass the mass to be set
730       */        
731 <    void setMass(double mass) {
731 >    void setMass(RealType mass) {
732        sd_->setMass(mass);
733      }
734      
# Line 737 | Line 737 | namespace oopse {
737        return sd_->getType();
738      }
739      
740 <    /** Sets the name of this stuntdouble*/
740 >    /** Sets the name of this stuntRealType*/
741      void setType(const std::string& name) {
742        sd_->setType(name);
743      }

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