| 9 |
|
#include "parse_me.h" |
| 10 |
|
#include "Integrator.hpp" |
| 11 |
|
#include "simError.h" |
| 12 |
+ |
//#include "ConjugateMinimizer.hpp" |
| 13 |
+ |
#include "OOPSEMinimizer.hpp" |
| 14 |
|
|
| 15 |
|
#ifdef IS_MPI |
| 16 |
|
#include "mpiBASS.h" |
| 29 |
|
#define FF_DUFF 0 |
| 30 |
|
#define FF_LJ 1 |
| 31 |
|
#define FF_EAM 2 |
| 32 |
< |
#define FF_H2O 3 |
| 32 |
> |
#define FF_H2O 3 |
| 33 |
|
|
| 34 |
|
using namespace std; |
| 35 |
|
|
| 147 |
|
|
| 148 |
|
makeOutNames(); |
| 149 |
|
|
| 150 |
< |
// make the integrator |
| 151 |
< |
|
| 152 |
< |
makeIntegrator(); |
| 153 |
< |
|
| 150 |
> |
if (globals->haveMinimizer()) |
| 151 |
> |
// make minimizer |
| 152 |
> |
makeMinimizer(); |
| 153 |
> |
else |
| 154 |
> |
// make the integrator |
| 155 |
> |
makeIntegrator(); |
| 156 |
> |
|
| 157 |
|
#ifdef IS_MPI |
| 158 |
|
mpiSim->mpiRefresh(); |
| 159 |
|
#endif |
| 846 |
|
for (int i = 0; i < nInfo; i++){ |
| 847 |
|
info[i].setSeed(seedValue); |
| 848 |
|
} |
| 849 |
< |
|
| 849 |
> |
|
| 850 |
|
#ifdef IS_MPI |
| 851 |
|
strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
| 852 |
|
MPIcheckPoint(); |
| 1663 |
|
} |
| 1664 |
|
|
| 1665 |
|
theInfo.addProperty(zconsForcePolicy); |
| 1666 |
+ |
|
| 1667 |
+ |
//set zcons gap |
| 1668 |
+ |
DoubleData* zconsGap = new DoubleData(); |
| 1669 |
+ |
zconsGap->setID(ZCONSGAP_ID); |
| 1670 |
|
|
| 1671 |
+ |
if (globals->haveZConsGap()){ |
| 1672 |
+ |
zconsGap->setData(globals->getZconsGap()); |
| 1673 |
+ |
theInfo.addProperty(zconsGap); |
| 1674 |
+ |
} |
| 1675 |
+ |
|
| 1676 |
+ |
//set zcons fixtime |
| 1677 |
+ |
DoubleData* zconsFixtime = new DoubleData(); |
| 1678 |
+ |
zconsFixtime->setID(ZCONSFIXTIME_ID); |
| 1679 |
+ |
|
| 1680 |
+ |
if (globals->haveZConsFixTime()){ |
| 1681 |
+ |
zconsFixtime->setData(globals->getZconsFixtime()); |
| 1682 |
+ |
theInfo.addProperty(zconsFixtime); |
| 1683 |
+ |
} |
| 1684 |
+ |
|
| 1685 |
+ |
|
| 1686 |
|
//Determine the name of ouput file and add it into SimInfo's property list |
| 1687 |
|
//Be careful, do not use inFileName, since it is a pointer which |
| 1688 |
|
//point to a string at master node, and slave nodes do not contain that string |
| 1729 |
|
|
| 1730 |
|
//push data into siminfo, therefore, we can retrieve later |
| 1731 |
|
theInfo.addProperty(zconsParaData); |
| 1732 |
+ |
} |
| 1733 |
+ |
|
| 1734 |
+ |
void SimSetup::makeMinimizer(){ |
| 1735 |
+ |
|
| 1736 |
+ |
OOPSEMinimizer* myOOPSEMinimizer; |
| 1737 |
+ |
MinimizerParameterSet* param; |
| 1738 |
+ |
char minimizerName[100]; |
| 1739 |
+ |
|
| 1740 |
+ |
for (int i = 0; i < nInfo; i++){ |
| 1741 |
+ |
|
| 1742 |
+ |
//prepare parameter set for minimizer |
| 1743 |
+ |
param = new MinimizerParameterSet(); |
| 1744 |
+ |
param->setDefaultParameter(); |
| 1745 |
+ |
|
| 1746 |
+ |
if (globals->haveMinimizer()){ |
| 1747 |
+ |
param->setFTol(globals->getMinFTol()); |
| 1748 |
+ |
} |
| 1749 |
+ |
|
| 1750 |
+ |
if (globals->haveMinGTol()){ |
| 1751 |
+ |
param->setGTol(globals->getMinGTol()); |
| 1752 |
+ |
} |
| 1753 |
+ |
|
| 1754 |
+ |
if (globals->haveMinMaxIter()){ |
| 1755 |
+ |
param->setMaxIteration(globals->getMinMaxIter()); |
| 1756 |
+ |
} |
| 1757 |
+ |
|
| 1758 |
+ |
if (globals->haveMinWriteFrq()){ |
| 1759 |
+ |
param->setMaxIteration(globals->getMinMaxIter()); |
| 1760 |
+ |
} |
| 1761 |
+ |
|
| 1762 |
+ |
if (globals->haveMinWriteFrq()){ |
| 1763 |
+ |
param->setWriteFrq(globals->getMinWriteFrq()); |
| 1764 |
+ |
} |
| 1765 |
+ |
|
| 1766 |
+ |
if (globals->haveMinStepSize()){ |
| 1767 |
+ |
param->setStepSize(globals->getMinStepSize()); |
| 1768 |
+ |
} |
| 1769 |
+ |
|
| 1770 |
+ |
if (globals->haveMinLSMaxIter()){ |
| 1771 |
+ |
param->setLineSearchMaxIteration(globals->getMinLSMaxIter()); |
| 1772 |
+ |
} |
| 1773 |
+ |
|
| 1774 |
+ |
if (globals->haveMinLSTol()){ |
| 1775 |
+ |
param->setLineSearchTol(globals->getMinLSTol()); |
| 1776 |
+ |
} |
| 1777 |
+ |
|
| 1778 |
+ |
strcpy(minimizerName, globals->getMinimizer()); |
| 1779 |
+ |
|
| 1780 |
+ |
if (!strcasecmp(minimizerName, "CG")){ |
| 1781 |
+ |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1782 |
+ |
} |
| 1783 |
+ |
else if (!strcasecmp(minimizerName, "SD")){ |
| 1784 |
+ |
//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
| 1785 |
+ |
myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
| 1786 |
+ |
} |
| 1787 |
+ |
else{ |
| 1788 |
+ |
sprintf(painCave.errMsg, |
| 1789 |
+ |
"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
| 1790 |
+ |
painCave.isFatal = 0; |
| 1791 |
+ |
simError(); |
| 1792 |
+ |
|
| 1793 |
+ |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1794 |
+ |
} |
| 1795 |
+ |
info[i].the_integrator = myOOPSEMinimizer; |
| 1796 |
+ |
|
| 1797 |
+ |
//store the minimizer into simInfo |
| 1798 |
+ |
info[i].the_minimizer = myOOPSEMinimizer; |
| 1799 |
+ |
info[i].has_minimizer = true; |
| 1800 |
+ |
} |
| 1801 |
+ |
|
| 1802 |
|
} |
