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root/OpenMD/trunk/src/applications/staticProps/BondOrderParameter.cpp
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Comparing trunk/src/applications/staticProps/BondOrderParameter.cpp (file contents):
Revision 1100 by gezelter, Wed Dec 20 21:03:11 2006 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 38 | Line 29
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31   *
32 < *  BondOrderParameter.cpp
33 < *  OOPSE-4
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   *  Created by J. Daniel Gezelter on 09/26/06.
42   *  @author  J. Daniel Gezelter
43 < *  @version $Id: BondOrderParameter.cpp,v 1.22 2006-12-20 21:03:11 gezelter Exp $
43 > *  @version $Id: BondOrderParameter.cpp,v 1.23 2009-11-25 20:01:59 gezelter Exp $
44   *
45   */
46  
# Line 53 | Line 50
50   #include "primitives/Molecule.hpp"
51   #include "utils/NumericConstant.hpp"
52  
53 < namespace oopse {
53 > namespace OpenMD {
54  
55    BondOrderParameter::BondOrderParameter(SimInfo* info,
56                                           const std::string& filename,
# Line 347 | Line 344 | namespace oopse {
344        } else {
345          sprintf( painCave.errMsg,
346                   "q_l value outside reasonable range\n");
347 <        painCave.severity = OOPSE_ERROR;
347 >        painCave.severity = OPENMD_ERROR;
348          painCave.isFatal = 1;
349          simError();  
350        }
# Line 361 | Line 358 | namespace oopse {
358        } else {
359          sprintf( painCave.errMsg,
360                   "Re[w_hat] value (%lf) outside reasonable range\n", real(what[l]));
361 <        painCave.severity = OOPSE_ERROR;
361 >        painCave.severity = OPENMD_ERROR;
362          painCave.isFatal = 1;
363          simError();  
364        }

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