| 9 |
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#include "parse_me.h" |
| 10 |
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#include "Integrator.hpp" |
| 11 |
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#include "simError.h" |
| 12 |
+ |
//#include "ConjugateMinimizer.hpp" |
| 13 |
+ |
#include "OOPSEMinimizer.hpp" |
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|
| 15 |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#define NPTxyz_ENS 4 |
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|
|
| 28 |
|
|
| 29 |
< |
#define FF_DUFF 0 |
| 30 |
< |
#define FF_LJ 1 |
| 31 |
< |
#define FF_EAM 2 |
| 29 |
> |
#define FF_DUFF 0 |
| 30 |
> |
#define FF_LJ 1 |
| 31 |
> |
#define FF_EAM 2 |
| 32 |
> |
#define FF_H2O 3 |
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|
| 34 |
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using namespace std; |
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|
| 147 |
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|
| 148 |
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makeOutNames(); |
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|
| 150 |
< |
// make the integrator |
| 151 |
< |
|
| 152 |
< |
makeIntegrator(); |
| 153 |
< |
|
| 150 |
> |
if (globals->haveMinimizer()) |
| 151 |
> |
// make minimizer |
| 152 |
> |
makeMinimizer(); |
| 153 |
> |
else |
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> |
// make the integrator |
| 155 |
> |
makeIntegrator(); |
| 156 |
> |
|
| 157 |
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#ifdef IS_MPI |
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mpiSim->mpiRefresh(); |
| 159 |
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#endif |
| 641 |
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else if (!strcasecmp(force_field, "EAM")){ |
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ffCase = FF_EAM; |
| 643 |
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} |
| 644 |
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else if (!strcasecmp(force_field, "WATER")){ |
| 645 |
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ffCase = FF_H2O; |
| 646 |
+ |
} |
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else{ |
| 648 |
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sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
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force_field); |
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for (int i = 0; i < nInfo; i++){ |
| 847 |
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info[i].setSeed(seedValue); |
| 848 |
|
} |
| 849 |
< |
|
| 849 |
> |
|
| 850 |
|
#ifdef IS_MPI |
| 851 |
< |
strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); |
| 851 |
> |
strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
| 852 |
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MPIcheckPoint(); |
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#endif // is_mpi |
| 854 |
|
} |
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the_ff = new EAM_FF(); |
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|
break; |
| 1147 |
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|
| 1148 |
+ |
case FF_H2O: |
| 1149 |
+ |
the_ff = new WATER(); |
| 1150 |
+ |
break; |
| 1151 |
+ |
|
| 1152 |
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default: |
| 1153 |
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sprintf(painCave.errMsg, |
| 1154 |
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"SimSetup Error. Unrecognized force field in case statement.\n"); |
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//push data into siminfo, therefore, we can retrieve later |
| 1712 |
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theInfo.addProperty(zconsParaData); |
| 1713 |
|
} |
| 1714 |
+ |
|
| 1715 |
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void SimSetup::makeMinimizer(){ |
| 1716 |
+ |
|
| 1717 |
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OOPSEMinimizer* myOOPSEMinimizer; |
| 1718 |
+ |
MinimizerParameterSet* param; |
| 1719 |
+ |
char minimizerName[100]; |
| 1720 |
+ |
|
| 1721 |
+ |
for (int i = 0; i < nInfo; i++){ |
| 1722 |
+ |
|
| 1723 |
+ |
//prepare parameter set for minimizer |
| 1724 |
+ |
param = new MinimizerParameterSet(); |
| 1725 |
+ |
param->setDefaultParameter(); |
| 1726 |
+ |
|
| 1727 |
+ |
if (globals->haveMinimizer()){ |
| 1728 |
+ |
param->setFTol(globals->getMinFTol()); |
| 1729 |
+ |
} |
| 1730 |
+ |
|
| 1731 |
+ |
if (globals->haveMinGTol()){ |
| 1732 |
+ |
param->setGTol(globals->getMinGTol()); |
| 1733 |
+ |
} |
| 1734 |
+ |
|
| 1735 |
+ |
if (globals->haveMinMaxIter()){ |
| 1736 |
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param->setMaxIteration(globals->getMinMaxIter()); |
| 1737 |
+ |
} |
| 1738 |
+ |
|
| 1739 |
+ |
if (globals->haveMinWriteFrq()){ |
| 1740 |
+ |
param->setMaxIteration(globals->getMinMaxIter()); |
| 1741 |
+ |
} |
| 1742 |
+ |
|
| 1743 |
+ |
if (globals->haveMinWriteFrq()){ |
| 1744 |
+ |
param->setWriteFrq(globals->getMinWriteFrq()); |
| 1745 |
+ |
} |
| 1746 |
+ |
|
| 1747 |
+ |
if (globals->haveMinStepSize()){ |
| 1748 |
+ |
param->setStepSize(globals->getMinStepSize()); |
| 1749 |
+ |
} |
| 1750 |
+ |
|
| 1751 |
+ |
if (globals->haveMinLSMaxIter()){ |
| 1752 |
+ |
param->setLineSearchMaxIteration(globals->getMinLSMaxIter()); |
| 1753 |
+ |
} |
| 1754 |
+ |
|
| 1755 |
+ |
if (globals->haveMinLSTol()){ |
| 1756 |
+ |
param->setLineSearchTol(globals->getMinLSTol()); |
| 1757 |
+ |
} |
| 1758 |
+ |
|
| 1759 |
+ |
strcpy(ensemble, globals->getMinimizer()); |
| 1760 |
+ |
|
| 1761 |
+ |
if (!strcasecmp(minimizerName, "CG")){ |
| 1762 |
+ |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1763 |
+ |
} |
| 1764 |
+ |
else if (!strcasecmp(minimizerName, "SD")){ |
| 1765 |
+ |
//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
| 1766 |
+ |
myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
| 1767 |
+ |
} |
| 1768 |
+ |
else{ |
| 1769 |
+ |
info[i].the_integrator = myOOPSEMinimizer; |
| 1770 |
+ |
} |
| 1771 |
+ |
|
| 1772 |
+ |
//store the minimizer into simInfo |
| 1773 |
+ |
info[i].the_minimizer = myOOPSEMinimizer; |
| 1774 |
+ |
info[i].has_minimizer = true; |
| 1775 |
+ |
} |
| 1776 |
+ |
|
| 1777 |
+ |
} |
