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" |
14 |
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|
15 |
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#ifdef IS_MPI |
16 |
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#include "mpiBASS.h" |
26 |
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#define NPTxyz_ENS 4 |
27 |
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|
28 |
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|
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 |
33 |
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|
34 |
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using namespace std; |
35 |
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|
36 |
+ |
/** |
37 |
+ |
* Check whether dividend is divisble by divisor or not |
38 |
+ |
*/ |
39 |
+ |
bool isDivisible(double dividend, double divisor){ |
40 |
+ |
double tolerance = 0.000001; |
41 |
+ |
double quotient; |
42 |
+ |
double diff; |
43 |
+ |
int intQuotient; |
44 |
+ |
|
45 |
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quotient = dividend / divisor; |
46 |
+ |
|
47 |
+ |
if (quotient < 0) |
48 |
+ |
quotient = -quotient; |
49 |
+ |
|
50 |
+ |
intQuotient = int (quotient + tolerance); |
51 |
+ |
|
52 |
+ |
diff = fabs(fabs(dividend) - intQuotient * fabs(divisor)); |
53 |
+ |
|
54 |
+ |
if (diff <= tolerance) |
55 |
+ |
return true; |
56 |
+ |
else |
57 |
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return false; |
58 |
+ |
} |
59 |
+ |
|
60 |
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SimSetup::SimSetup(){ |
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|
62 |
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initSuspend = false; |
147 |
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|
148 |
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makeOutNames(); |
149 |
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|
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 |
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#ifdef IS_MPI |
158 |
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mpiSim->mpiRefresh(); |
159 |
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#endif |
180 |
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bend_set* theBends; |
181 |
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torsion_set* theTorsions; |
182 |
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|
153 |
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|
183 |
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//init the forceField paramters |
184 |
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|
185 |
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the_ff->readParams(); |
187 |
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|
188 |
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// init the atoms |
189 |
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|
190 |
+ |
double phi, theta, psi; |
191 |
+ |
double sux, suy, suz; |
192 |
+ |
double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz; |
193 |
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double ux, uy, uz, u, uSqr; |
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|
195 |
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for (k = 0; k < nInfo; k++){ |
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info[k].n_oriented++; |
227 |
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molInfo.myAtoms[j] = dAtom; |
228 |
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|
229 |
< |
ux = currentAtom->getOrntX(); |
230 |
< |
uy = currentAtom->getOrntY(); |
231 |
< |
uz = currentAtom->getOrntZ(); |
229 |
> |
// Directional Atoms have standard unit vectors which are oriented |
230 |
> |
// in space using the three Euler angles. We assume the standard |
231 |
> |
// unit vector was originally along the z axis below. |
232 |
|
|
233 |
+ |
phi = currentAtom->getEulerPhi() * M_PI / 180.0; |
234 |
+ |
theta = currentAtom->getEulerTheta() * M_PI / 180.0; |
235 |
+ |
psi = currentAtom->getEulerPsi()* M_PI / 180.0; |
236 |
+ |
|
237 |
+ |
Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
238 |
+ |
Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
239 |
+ |
Axz = sin(theta) * sin(psi); |
240 |
+ |
|
241 |
+ |
Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
242 |
+ |
Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
243 |
+ |
Ayz = sin(theta) * cos(psi); |
244 |
+ |
|
245 |
+ |
Azx = sin(phi) * sin(theta); |
246 |
+ |
Azy = -cos(phi) * sin(theta); |
247 |
+ |
Azz = cos(theta); |
248 |
+ |
|
249 |
+ |
sux = 0.0; |
250 |
+ |
suy = 0.0; |
251 |
+ |
suz = 1.0; |
252 |
+ |
|
253 |
+ |
ux = (Axx * sux) + (Ayx * suy) + (Azx * suz); |
254 |
+ |
uy = (Axy * sux) + (Ayy * suy) + (Azy * suz); |
255 |
+ |
uz = (Axz * sux) + (Ayz * suy) + (Azz * suz); |
256 |
+ |
|
257 |
|
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
258 |
|
|
259 |
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u = sqrt(uSqr); |
641 |
|
else if (!strcasecmp(force_field, "EAM")){ |
642 |
|
ffCase = FF_EAM; |
643 |
|
} |
644 |
+ |
else if (!strcasecmp(force_field, "WATER")){ |
645 |
+ |
ffCase = FF_H2O; |
646 |
+ |
} |
647 |
|
else{ |
648 |
|
sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
649 |
|
force_field); |
672 |
|
} |
673 |
|
else{ |
674 |
|
sprintf(painCave.errMsg, |
675 |
< |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
676 |
< |
"reverting to NVE for this simulation.\n", |
675 |
> |
"SimSetup Warning. Unrecognized Ensemble -> %s \n" |
676 |
> |
"\treverting to NVE for this simulation.\n", |
677 |
|
ensemble); |
678 |
|
painCave.isFatal = 0; |
679 |
|
simError(); |
705 |
|
if (!the_components[i]->haveNMol()){ |
706 |
|
// we have a problem |
707 |
|
sprintf(painCave.errMsg, |
708 |
< |
"SimSetup Error. No global NMol or component NMol" |
709 |
< |
" given. Cannot calculate the number of atoms.\n"); |
708 |
> |
"SimSetup Error. No global NMol or component NMol given.\n" |
709 |
> |
"\tCannot calculate the number of atoms.\n"); |
710 |
|
painCave.isFatal = 1; |
711 |
|
simError(); |
712 |
|
} |
725 |
|
painCave.isFatal = 1; |
726 |
|
simError(); |
727 |
|
} |
728 |
+ |
|
729 |
+ |
//check whether sample time, status time, thermal time and reset time are divisble by dt |
730 |
+ |
if (!isDivisible(globals->getSampleTime(), globals->getDt())){ |
731 |
+ |
sprintf(painCave.errMsg, |
732 |
+ |
"Sample time is not divisible by dt.\n" |
733 |
+ |
"\tThis will result in samples that are not uniformly\n" |
734 |
+ |
"\tdistributed in time. If this is a problem, change\n" |
735 |
+ |
"\tyour sampleTime variable.\n"); |
736 |
+ |
painCave.isFatal = 0; |
737 |
+ |
simError(); |
738 |
+ |
} |
739 |
+ |
|
740 |
+ |
if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){ |
741 |
+ |
sprintf(painCave.errMsg, |
742 |
+ |
"Status time is not divisible by dt.\n" |
743 |
+ |
"\tThis will result in status reports that are not uniformly\n" |
744 |
+ |
"\tdistributed in time. If this is a problem, change \n" |
745 |
+ |
"\tyour statusTime variable.\n"); |
746 |
+ |
painCave.isFatal = 0; |
747 |
+ |
simError(); |
748 |
+ |
} |
749 |
+ |
|
750 |
+ |
if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){ |
751 |
+ |
sprintf(painCave.errMsg, |
752 |
+ |
"Thermal time is not divisible by dt.\n" |
753 |
+ |
"\tThis will result in thermalizations that are not uniformly\n" |
754 |
+ |
"\tdistributed in time. If this is a problem, change \n" |
755 |
+ |
"\tyour thermalTime variable.\n"); |
756 |
+ |
painCave.isFatal = 0; |
757 |
+ |
simError(); |
758 |
+ |
} |
759 |
|
|
760 |
+ |
if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){ |
761 |
+ |
sprintf(painCave.errMsg, |
762 |
+ |
"Reset time is not divisible by dt.\n" |
763 |
+ |
"\tThis will result in integrator resets that are not uniformly\n" |
764 |
+ |
"\tdistributed in time. If this is a problem, change\n" |
765 |
+ |
"\tyour resetTime variable.\n"); |
766 |
+ |
painCave.isFatal = 0; |
767 |
+ |
simError(); |
768 |
+ |
} |
769 |
+ |
|
770 |
|
// set the status, sample, and thermal kick times |
771 |
|
|
772 |
|
for (i = 0; i < nInfo; i++){ |
846 |
|
for (int i = 0; i < nInfo; i++){ |
847 |
|
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 |
|
MPIcheckPoint(); |
853 |
|
#endif // is_mpi |
854 |
|
} |
881 |
|
|
882 |
|
if (!globals->haveECR()){ |
883 |
|
sprintf(painCave.errMsg, |
884 |
< |
"SimSetup Warning: using default value of 15.0 angstroms" |
885 |
< |
"box length for the electrostaticCutoffRadius.\n"); |
884 |
> |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
885 |
> |
"\tOOPSE will use a default value of 15.0 angstroms" |
886 |
> |
"\tfor the electrostaticCutoffRadius.\n"); |
887 |
|
painCave.isFatal = 0; |
888 |
|
simError(); |
889 |
|
theEcr = 15.0; |
894 |
|
|
895 |
|
if (!globals->haveEST()){ |
896 |
|
sprintf(painCave.errMsg, |
897 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
898 |
< |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n"); |
897 |
> |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
898 |
> |
"\tOOPSE will use a default value of\n" |
899 |
> |
"\t0.05 * electrostaticCutoffRadius\n" |
900 |
> |
"\tfor the electrostaticSkinThickness\n"); |
901 |
|
painCave.isFatal = 0; |
902 |
|
simError(); |
903 |
|
theEst = 0.05 * theEcr; |
910 |
|
|
911 |
|
if (!globals->haveDielectric()){ |
912 |
|
sprintf(painCave.errMsg, |
913 |
< |
"SimSetup Error: You are trying to use Reaction Field without" |
914 |
< |
"setting a dielectric constant!\n"); |
913 |
> |
"SimSetup Error: No Dielectric constant was set.\n" |
914 |
> |
"\tYou are trying to use Reaction Field without" |
915 |
> |
"\tsetting a dielectric constant!\n"); |
916 |
|
painCave.isFatal = 1; |
917 |
|
simError(); |
918 |
|
} |
922 |
|
if (usesDipoles){ |
923 |
|
if (!globals->haveECR()){ |
924 |
|
sprintf(painCave.errMsg, |
925 |
< |
"SimSetup Warning: using default value of 15.0 angstroms" |
926 |
< |
"box length for the electrostaticCutoffRadius.\n"); |
925 |
> |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
926 |
> |
"\tOOPSE will use a default value of 15.0 angstroms" |
927 |
> |
"\tfor the electrostaticCutoffRadius.\n"); |
928 |
|
painCave.isFatal = 0; |
929 |
|
simError(); |
930 |
|
theEcr = 15.0; |
935 |
|
|
936 |
|
if (!globals->haveEST()){ |
937 |
|
sprintf(painCave.errMsg, |
938 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
939 |
< |
"electrostaticCutoffRadius for the " |
940 |
< |
"electrostaticSkinThickness\n"); |
938 |
> |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
939 |
> |
"\tOOPSE will use a default value of\n" |
940 |
> |
"\t0.05 * electrostaticCutoffRadius\n" |
941 |
> |
"\tfor the electrostaticSkinThickness\n"); |
942 |
|
painCave.isFatal = 0; |
943 |
|
simError(); |
944 |
|
theEst = 0.05 * theEcr; |
1143 |
|
|
1144 |
|
case FF_EAM: |
1145 |
|
the_ff = new EAM_FF(); |
1146 |
+ |
break; |
1147 |
+ |
|
1148 |
+ |
case FF_H2O: |
1149 |
+ |
the_ff = new WATER(); |
1150 |
|
break; |
1151 |
|
|
1152 |
|
default: |
1291 |
|
|
1292 |
|
if (local_atoms != info[0].n_atoms){ |
1293 |
|
sprintf(painCave.errMsg, |
1294 |
< |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1295 |
< |
" localAtom (%d) are not equal.\n", |
1294 |
> |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n" |
1295 |
> |
"\tlocalAtom (%d) are not equal.\n", |
1296 |
|
info[0].n_atoms, local_atoms); |
1297 |
|
painCave.isFatal = 1; |
1298 |
|
simError(); |
1434 |
|
else{ |
1435 |
|
sprintf(painCave.errMsg, |
1436 |
|
"SimSetup error: If you use the NVT\n" |
1437 |
< |
" ensemble, you must set tauThermostat.\n"); |
1437 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1438 |
|
painCave.isFatal = 1; |
1439 |
|
simError(); |
1440 |
|
} |
1457 |
|
else{ |
1458 |
|
sprintf(painCave.errMsg, |
1459 |
|
"SimSetup error: If you use a constant pressure\n" |
1460 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1460 |
> |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1461 |
|
painCave.isFatal = 1; |
1462 |
|
simError(); |
1463 |
|
} |
1467 |
|
else{ |
1468 |
|
sprintf(painCave.errMsg, |
1469 |
|
"SimSetup error: If you use an NPT\n" |
1470 |
< |
" ensemble, you must set tauThermostat.\n"); |
1470 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1471 |
|
painCave.isFatal = 1; |
1472 |
|
simError(); |
1473 |
|
} |
1477 |
|
else{ |
1478 |
|
sprintf(painCave.errMsg, |
1479 |
|
"SimSetup error: If you use an NPT\n" |
1480 |
< |
" ensemble, you must set tauBarostat.\n"); |
1480 |
> |
"\tensemble, you must set tauBarostat.\n"); |
1481 |
|
painCave.isFatal = 1; |
1482 |
|
simError(); |
1483 |
|
} |
1500 |
|
else{ |
1501 |
|
sprintf(painCave.errMsg, |
1502 |
|
"SimSetup error: If you use a constant pressure\n" |
1503 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1503 |
> |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1504 |
|
painCave.isFatal = 1; |
1505 |
|
simError(); |
1506 |
|
} |
1511 |
|
else{ |
1512 |
|
sprintf(painCave.errMsg, |
1513 |
|
"SimSetup error: If you use an NPT\n" |
1514 |
< |
" ensemble, you must set tauThermostat.\n"); |
1514 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1515 |
|
painCave.isFatal = 1; |
1516 |
|
simError(); |
1517 |
|
} |
1522 |
|
else{ |
1523 |
|
sprintf(painCave.errMsg, |
1524 |
|
"SimSetup error: If you use an NPT\n" |
1525 |
< |
" ensemble, you must set tauBarostat.\n"); |
1525 |
> |
"\tensemble, you must set tauBarostat.\n"); |
1526 |
|
painCave.isFatal = 1; |
1527 |
|
simError(); |
1528 |
|
} |
1545 |
|
else{ |
1546 |
|
sprintf(painCave.errMsg, |
1547 |
|
"SimSetup error: If you use a constant pressure\n" |
1548 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1548 |
> |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1549 |
|
painCave.isFatal = 1; |
1550 |
|
simError(); |
1551 |
|
} |
1555 |
|
else{ |
1556 |
|
sprintf(painCave.errMsg, |
1557 |
|
"SimSetup error: If you use an NPT\n" |
1558 |
< |
" ensemble, you must set tauThermostat.\n"); |
1558 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1559 |
|
painCave.isFatal = 1; |
1560 |
|
simError(); |
1561 |
|
} |
1565 |
|
else{ |
1566 |
|
sprintf(painCave.errMsg, |
1567 |
|
"SimSetup error: If you use an NPT\n" |
1568 |
< |
" ensemble, you must set tauBarostat.\n"); |
1568 |
> |
"\tensemble, you must set tauBarostat.\n"); |
1569 |
|
painCave.isFatal = 1; |
1570 |
|
simError(); |
1571 |
|
} |
1618 |
|
} |
1619 |
|
else{ |
1620 |
|
sprintf(painCave.errMsg, |
1621 |
< |
"ZConstraint error: If you use an ZConstraint\n" |
1622 |
< |
" , you must set sample time.\n"); |
1621 |
> |
"ZConstraint error: If you use a ZConstraint,\n" |
1622 |
> |
"\tyou must set zconsTime.\n"); |
1623 |
|
painCave.isFatal = 1; |
1624 |
|
simError(); |
1625 |
|
} |
1634 |
|
else{ |
1635 |
|
double defaultZConsTol = 0.01; |
1636 |
|
sprintf(painCave.errMsg, |
1637 |
< |
"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" |
1638 |
< |
" , default value %f is used.\n", |
1637 |
> |
"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n" |
1638 |
> |
"\tOOPSE will use a default value of %f.\n" |
1639 |
> |
"\tTo set the tolerance, use the zconsTol variable.\n", |
1640 |
|
defaultZConsTol); |
1641 |
|
painCave.isFatal = 0; |
1642 |
|
simError(); |
1654 |
|
} |
1655 |
|
else{ |
1656 |
|
sprintf(painCave.errMsg, |
1657 |
< |
"ZConstraint Warning: User does not set force Subtraction policy, " |
1658 |
< |
"PolicyByMass is used\n"); |
1657 |
> |
"ZConstraint Warning: No force subtraction policy was set.\n" |
1658 |
> |
"\tOOPSE will use PolicyByMass.\n" |
1659 |
> |
"\tTo set the policy, use the zconsForcePolicy variable.\n"); |
1660 |
|
painCave.isFatal = 0; |
1661 |
|
simError(); |
1662 |
|
zconsForcePolicy->setData("BYMASS"); |
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 |
1719 |
|
//check the uniqueness of index |
1720 |
|
if(!zconsParaData->isIndexUnique()){ |
1721 |
|
sprintf(painCave.errMsg, |
1722 |
< |
"ZConstraint Error: molIndex is not unique\n"); |
1722 |
> |
"ZConstraint Error: molIndex is not unique!\n"); |
1723 |
|
painCave.isFatal = 1; |
1724 |
|
simError(); |
1725 |
|
} |
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 |
+ |
} |