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trunk/src/applications/openmd/openmd.cpp (file contents), Revision 1429 by gezelter, Tue Mar 30 15:25:09 2010 UTC vs.
branches/development/src/applications/openmd/openmd.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

# Line 35 | Line 35
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, 234107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2010).                        
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   #ifdef IS_MPI
# Line 59 | Line 60 | using namespace OpenMD;
60  
61   using namespace OpenMD;
62  
62 –
63   int main(int argc,char* argv[]){
64    
65    // first things first, all of the initializations
# Line 70 | Line 70 | int main(int argc,char* argv[]){
70    
71    initSimError();           // the error handler
72    srand48( 1337 );          // the random number generator.
73 <  
73 >
74 >  std::string svnrev;
75 >  //convert a macro from compiler to a string in c++
76 >  STR_DEFINE(svnrev, SVN_REV );
77 >
78 >  std::string revision;
79 >
80 >  if (!svnrev.empty()) {
81 >     revision.assign("  Revision: " + svnrev);
82 >  }
83 >
84 >  revision.resize(19,' ');
85 >
86   #ifdef IS_MPI
87    if( worldRank == 0 ){
88   #endif
89      std::cerr <<
90 <      "  +-----------------------------------------------------------------------+\n"<<
91 <      "  |    ____                    __  ___ ____                               |\n"<<
92 <      "  |   / __ \\____  ___  ____   /  |/  // __ \\  The Open Molecular Dynamics |\n"<<
93 <      "  |  / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / /  Engine (formerly OOPSE).    |\n"<<
94 <      "  | / /_/ / /_/ /  __/ / / // /  / // /_/ /                               |\n"<<
95 <      "  | \\____/ .___/\\___/_/ /_//_/  /_//_____/    Copyright 2004-2010 by the  |\n"<<
96 <      "  |     /_/                                   University of Notre Dame.   |\n"<<
97 <      "  |                                                                       |\n"<<
98 <      "  |                   version " <<
99 <      OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << " Rev:" << __get_svn_version() <<
100 <      "           http://www.openmd.net       |\n"<<
101 <      "  |                                                                       |\n"<<
102 <      "  | OpenMD is an OpenScience project.  All source code is available for   |\n"<<
103 <      "  | any use whatsoever under a BSD-style license.                         |\n"<<
104 <      "  |                                                                       |\n"<<
105 <      "  | Support OpenScience!  If you use OpenMD or its source code in your    |\n"<<
106 <      "  | research, please cite the appropriate papers when you publish your    |\n"<<
107 <      "  | work.  Good starting points are:                                      |\n"<<
108 <      "  |                                                                       |\n"<<
109 <      "  | [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).              |\n"<<
110 <      "  | [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).           |\n"<<
111 <      "  | [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          |\n"<<
112 <      "  | [4]  Vardeman & Gezelter, in progress (2010).                         |\n"<<
113 <      "  +-----------------------------------------------------------------------+\n"<<
90 >      "  +--------------------------------------------------------------------------+\n"<<
91 >      "  |    ____                    __  ___ ____                                  |\n"<<
92 >      "  |   / __ \\____  ___  ____   /  |/  // __ \\  The Open Molecular Dynamics    |\n"<<
93 >      "  |  / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / /  Engine (formerly OOPSE).       |\n"<<
94 >      "  | / /_/ / /_/ /  __/ / / // /  / // /_/ /                                  |\n"<<
95 >      "  | \\____/ .___/\\___/_/ /_//_/  /_//_____/    Copyright 2004-2011 by the     |\n"<<
96 >      "  |     /_/                                   University of Notre Dame.      |\n"<<
97 >      "  |                                                                          |\n"<<
98 >      "  |        version " <<
99 >      OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << revision <<
100 >      "     http://www.openmd.net          |\n"<<
101 >      "  |                                                                          |\n"<<
102 >      "  | OpenMD is an OpenScience project.  All source code is available for any  |\n"<<
103 >      "  | use whatsoever under a BSD-style license.                                |\n"<<
104 >      "  |                                                                          |\n"<<
105 >      "  | Support OpenScience!  If you use OpenMD or its source code in your       |\n"<<
106 >      "  | research, please cite the appropriate papers when you publish your work  |\n"<<
107 >      "  | Good starting points are:                                                |\n"<<
108 >      "  |                                                                          |\n"<<
109 >      "  | [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).                  |\n"<<
110 >      "  | [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).               |\n"<<
111 >      "  | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).               |\n"<<
112 >      "  | [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).                |\n"<<
113 >      "  | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<<
114 >      "  +--------------------------------------------------------------------------+\n"<<
115        "\n";
116      
117      if( argc < 2 ){
# Line 119 | Line 132 | int main(int argc,char* argv[]){
132    //create simulation model
133    SimCreator creator;
134    SimInfo* info = creator.createSim(argv[1]);
135 +
136    Globals* simParams = info->getSimParams();
137  
138    if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
# Line 126 | Line 140 | int main(int argc,char* argv[]){
140      painCave.isFatal = 1;
141      simError();        
142    }
143 <    
143 >  
144 >
145    if (simParams->haveMinimizer()) {
146      //create minimizer
147      Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info);
# Line 193 | Line 208 | int main(int argc,char* argv[]){
208  
209    return 0 ;
210   }
196 –
197 – extern "C" {
198 –  
199 –  char svnVersionString[1024];
200 –  char* __get_svn_version(){
201 –    int howMuchToCopy=0;
202 –    char *theVersion="$Revision$";
203 –    howMuchToCopy=strlen(theVersion+11) - 2;
204 –    assert(howMuchToCopy>0);
205 –    memcpy(svnVersionString,  theVersion+11, howMuchToCopy);
206 –    svnVersionString[howMuchToCopy] = '\0';
207 –    return svnVersionString;
208 –  }
209 –  
210 – }

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