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root/OpenMD/trunk/src/brains/ForceField.cpp
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Comparing trunk/src/UseTheForce/ForceField.cpp (file contents):
Revision 1303 by cli2, Mon Oct 13 21:35:22 2008 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 "UseTheForce/DarkSide/atype_interface.h"
55   #include "UseTheForce/DarkSide/fForceOptions_interface.h"
56   #include "UseTheForce/DarkSide/switcheroo_interface.h"
57 < namespace oopse {
57 > namespace OpenMD {
58  
59    ForceField::ForceField() {
60      char* tempPath;
# Line 586 | Line 586 | namespace oopse {
586          } else {
587            sprintf( painCave.errMsg,
588                     "Can not cast GenericData to LJParam\n");
589 <          painCave.severity = OOPSE_ERROR;
589 >          painCave.severity = OPENMD_ERROR;
590            painCave.isFatal = 1;
591            simError();          
592          }            
593        } else {
594          sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
595 <        painCave.severity = OOPSE_ERROR;
595 >        painCave.severity = OPENMD_ERROR;
596          painCave.isFatal = 1;
597          simError();          
598        }
# Line 622 | Line 622 | namespace oopse {
622                   "\tHave you tried setting the FORCE_PARAM_PATH environment "
623                   "variable?\n",
624                   forceFieldFilename.c_str() );
625 <        painCave.severity = OOPSE_ERROR;
625 >        painCave.severity = OPENMD_ERROR;
626          painCave.isFatal = 1;
627          simError();
628        }
# Line 635 | Line 635 | namespace oopse {
635      forceFieldOptions_.makeFortranOptions(theseFortranOptions);
636      setfForceOptions(&theseFortranOptions);
637    }
638 < } //end namespace oopse
638 > } //end namespace OpenMD

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