| 1 |
gezelter |
1490 |
#include "OOPSEMinimizer.hpp" |
| 2 |
|
|
#include "Utility.hpp" |
| 3 |
|
|
|
| 4 |
|
|
SDMinimizer::SDMinimizer(SimInfo *theInfo, ForceFields* the_ff , |
| 5 |
|
|
MinimizerParameterSet * param) |
| 6 |
|
|
:OOPSEMinimizer(theInfo, the_ff, param){ |
| 7 |
|
|
|
| 8 |
|
|
direction.resize(ndim); |
| 9 |
|
|
stepSize = paramSet->getStepSize(); |
| 10 |
|
|
} |
| 11 |
|
|
|
| 12 |
|
|
void SDMinimizer::init(){ |
| 13 |
|
|
|
| 14 |
|
|
calcG(); |
| 15 |
|
|
|
| 16 |
|
|
for(int i = 0; i < direction.size(); i++){ |
| 17 |
|
|
direction[i] = -curG[i]; |
| 18 |
|
|
} |
| 19 |
|
|
} |
| 20 |
|
|
|
| 21 |
|
|
int SDMinimizer::step(){ |
| 22 |
|
|
int lsStatus; |
| 23 |
|
|
|
| 24 |
|
|
prevF = curF; |
| 25 |
|
|
|
| 26 |
|
|
//optimize along the search direction and reset minimum point value |
| 27 |
|
|
lsStatus = doLineSearch(direction, stepSize); |
| 28 |
|
|
|
| 29 |
|
|
if (lsStatus < 0) |
| 30 |
|
|
return -1; |
| 31 |
|
|
else |
| 32 |
|
|
return 1; |
| 33 |
|
|
} |
| 34 |
|
|
|
| 35 |
|
|
void SDMinimizer::prepareStep(){ |
| 36 |
|
|
|
| 37 |
|
|
for(int i = 0; i < direction.size(); i++){ |
| 38 |
|
|
direction[i] = -curG[i]; |
| 39 |
|
|
} |
| 40 |
|
|
} |
| 41 |
|
|
int SDMinimizer::checkConvg(){ |
| 42 |
|
|
double fTol; |
| 43 |
|
|
double relativeFTol; // relative tolerance |
| 44 |
|
|
double deltaF; |
| 45 |
|
|
double gTol; |
| 46 |
|
|
double relativeGTol; |
| 47 |
|
|
double gnorm; |
| 48 |
|
|
|
| 49 |
|
|
|
| 50 |
|
|
// test function tolerance test |
| 51 |
|
|
fTol =paramSet->getFTol(); |
| 52 |
|
|
relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance |
| 53 |
|
|
deltaF = prevF - curF; |
| 54 |
|
|
|
| 55 |
|
|
if (fabs(deltaF) <= relativeFTol) { |
| 56 |
|
|
|
| 57 |
|
|
if (bVerbose){ |
| 58 |
|
|
cout << "function value tolerance test passed" << endl; |
| 59 |
|
|
cout << "ftol = " << fTol |
| 60 |
|
|
<< "\tdeltaf = " << deltaF<< endl; |
| 61 |
|
|
} |
| 62 |
|
|
return CONVG_FTOL; |
| 63 |
|
|
} |
| 64 |
|
|
|
| 65 |
|
|
//gradient tolerance test |
| 66 |
|
|
gTol = paramSet->getGTol(); |
| 67 |
|
|
relativeGTol = gTol * std::max(1.0,fabs(curF)); |
| 68 |
|
|
|
| 69 |
|
|
#ifndef IS_MPI |
| 70 |
|
|
gnorm = sqrt(dotProduct(curG, curG)); |
| 71 |
|
|
#else |
| 72 |
|
|
double localDP; |
| 73 |
|
|
double globalDP; |
| 74 |
|
|
|
| 75 |
|
|
localDP = dotProduct(curG, curG); |
| 76 |
|
|
MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
| 77 |
|
|
gnorm = sqrt(globalDP); |
| 78 |
|
|
#endif |
| 79 |
|
|
|
| 80 |
|
|
if (gnorm <= relativeGTol) { |
| 81 |
|
|
cout << "gradient tolerance test" << endl; |
| 82 |
|
|
cout << "gnorm = " << gnorm |
| 83 |
|
|
<< "\trelativeGTol = " << relativeGTol<< endl; |
| 84 |
|
|
return CONVG_GTOL; |
| 85 |
|
|
} |
| 86 |
|
|
|
| 87 |
|
|
//absolute gradient tolerance test |
| 88 |
|
|
|
| 89 |
|
|
if (gnorm <= gTol) { |
| 90 |
|
|
cout << "absolute gradient tolerance test" << endl; |
| 91 |
|
|
cout << "gnorm = " << gnorm |
| 92 |
|
|
<< "\tgTol = " << gTol<< endl; |
| 93 |
|
|
return CONVG_ABSGTOL; |
| 94 |
|
|
} |
| 95 |
|
|
|
| 96 |
|
|
return CONVG_UNCONVG; |
| 97 |
|
|
} |
| 98 |
|
|
|
