| 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). |
| 40 |
< |
* $Revision$ |
| 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 |
| 60 |
|
|
| 61 |
|
using namespace OpenMD; |
| 62 |
|
|
| 63 |
– |
|
| 63 |
|
int main(int argc,char* argv[]){ |
| 64 |
|
|
| 65 |
|
// first things first, all of the initializations |
| 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 ){ |
| 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()) { |
| 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); |
| 208 |
|
|
| 209 |
|
return 0 ; |
| 210 |
|
} |
| 197 |
– |
|
| 198 |
– |
extern "C" { |
| 199 |
– |
|
| 200 |
– |
char svnVersionString[1024]; |
| 201 |
– |
char* __get_svn_version(){ |
| 202 |
– |
int howMuchToCopy=0; |
| 203 |
– |
char *theVersion="$Revision$"; |
| 204 |
– |
howMuchToCopy=strlen(theVersion+11) - 2; |
| 205 |
– |
assert(howMuchToCopy>0); |
| 206 |
– |
memcpy(svnVersionString, theVersion+11, howMuchToCopy); |
| 207 |
– |
svnVersionString[howMuchToCopy] = '\0'; |
| 208 |
– |
return svnVersionString; |
| 209 |
– |
} |
| 210 |
– |
|
| 211 |
– |
} |
