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Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 1213 by xsun, Wed Jan 23 21:21:50 2008 UTC vs.
Revision 1566 by chuckv, Thu May 19 18:12:09 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]  Vardeman & Gezelter, in progress (2009).                        
40   */
41  
42   #include <iostream>
# Line 56 | Line 56
56   #include "applications/dynamicProps/RadialRCorrFunc.hpp"
57   #include "applications/dynamicProps/ThetaCorrFunc.hpp"
58   #include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
59 + #include "applications/dynamicProps/EnergyCorrFunc.hpp"
60 + #include "applications/dynamicProps/StressCorrFunc.hpp"
61  
62  
63 < using namespace oopse;
63 > using namespace OpenMD;
64  
65   int main(int argc, char* argv[]){
66    
# Line 82 | Line 84 | int main(int argc, char* argv[]){
84    if (args_info.sele1_given) {
85      sele1 = args_info.sele1_arg;
86    }else {
87 <    char*  sele1Env= getenv("OOPSE_SELE1");
87 >    char*  sele1Env= getenv("SELECTION1");
88      if (sele1Env) {
89        sele1 = sele1Env;
90      }else {
91        sprintf( painCave.errMsg,
92 <               "neither --sele1 option nor $OOPSE_SELE1 is set");
93 <      painCave.severity = OOPSE_ERROR;
92 >               "neither --sele1 option nor $SELECTION1 is set");
93 >      painCave.severity = OPENMD_ERROR;
94        painCave.isFatal = 1;
95        simError();
96      }
# Line 97 | Line 99 | int main(int argc, char* argv[]){
99    if (args_info.sele2_given) {
100      sele2 = args_info.sele2_arg;
101    }else {
102 <    char* sele2Env = getenv("OOPSE_SELE2");
102 >    char* sele2Env = getenv("SELECTION2");
103      if (sele2Env) {
104        sele2 = sele2Env;            
105      } else {
# Line 121 | Line 123 | int main(int argc, char* argv[]){
123      corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2);
124    } else if (args_info.drcorr_given) {
125      corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2);
126 <  }
125 <  else if (args_info.vcorr_given) {
126 >  } else if (args_info.vcorr_given) {
127      corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
128 +  } else if (args_info.helfandEcorr_given){
129 +    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2);
130 +  } else if (args_info.stresscorr_given){
131 +    corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2);
132    } else if (args_info.lcorr_given) {
133      int order;
134      if (args_info.order_given)
# Line 131 | Line 136 | int main(int argc, char* argv[]){
136      else {
137        sprintf( painCave.errMsg,
138                 "--order must be set if --lcoor is set\n");
139 <      painCave.severity = OOPSE_ERROR;
139 >      painCave.severity = OPENMD_ERROR;
140        painCave.isFatal = 1;
141        simError();
142      }

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (property svn:keywords):
Revision 1213 by xsun, Wed Jan 23 21:21:50 2008 UTC vs.
Revision 1566 by chuckv, Thu May 19 18:12:09 2011 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

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