OOPSE/libmdtools/CGFamilyMinimizer.cpp

#include <math.h>

#include "OOPSEMinimizer.hpp"
#include "Utility.hpp"

CGFamilyMinmizer::CGFamilyMinmizer(SimInfo *theInfo, ForceFields* the_ff ,
                                                               MinimizerParameterSet * param)
                         :OOPSEMinimizer(theInfo, the_ff, param){
  prevG.resize(ndim);
  prevX.resize(ndim);
  direction.resize(ndim);

  stepSize = paramSet->getStepSize();

}
int CGFamilyMinmizer::checkConvg(){
  double fTol;
  double relativeFTol;  // relative tolerance
  double deltaF;
  double gTol;
  double relativeGTol;
  double gnorm;
  

  // test function tolerance test
  fTol =paramSet->getFTol();
  relativeFTol = fTol * std::max(1.0,fabs(curF));  // relative tolerance
  deltaF = prevF - curF;
  
  if (fabs(deltaF) <= relativeFTol) {

    if (bVerbose){
      cout << "function value tolerance test passed" << endl;
      cout << "ftol = " << fTol
             << "\tdeltaf = " << deltaF<< endl;
    }
    return CONVG_FTOL;
  }
  
//gradient tolerance test
  gTol = paramSet->getGTol();
  relativeGTol = gTol * std::max(1.0,fabs(curF));

#ifndef IS_MPI
  gnorm = sqrt(dotProduct(curG, curG));
#else
  double localDP;
  double globalDP;

  localDP = dotProduct(curG, curG);
  MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);  
  gnorm  = sqrt(globalDP);
#endif

  if (gnorm <= relativeGTol) {
      cout << "gradient tolerance test" << endl;
      cout << "gnorm = " << gnorm
             << "\trelativeGTol = " << relativeGTol<< endl;
    return CONVG_GTOL;
  }
  
  //absolute gradient tolerance test

  if (gnorm <= gTol) {
      cout << "absolute gradient tolerance test" << endl;
      cout << "gnorm = " << gnorm
             << "\tgTol = " << gTol<< endl;
    return CONVG_ABSGTOL;
  }

/*
  //test step tolerance test

  double stepTol = paramSet->getStepTol();
  double snorm = stepTolNorm();
  double xnorm =  Norm2(curX);
  double sTol  = stepTol*max(1.0, xnorm);
  if (snorm  <= sTol) {
      cout << "step tolerance test passed" << endl;
      cout << "stol = " << sTol
             << "\tsnorm = " << snorm<< endl;
    return CONVG_STEPTOL;
  }
*/   
  // did not converge yet
  return CONVG_UNCONVG;
}

Revision:	1064
Committed:	Tue Feb 24 15:44:45 2004 UTC (20 years, 4 months ago) by tim
File size:	2204 byte(s)
Log Message:	Using inherit instead of compose to implement Minimizer both versions are working
#	User	Rev	Content
1	tim	1064	#include <math.h>
2
3			#include "OOPSEMinimizer.hpp"
4			#include "Utility.hpp"
5
6			CGFamilyMinmizer::CGFamilyMinmizer(SimInfo theInfo, ForceFields the_ff ,
7			MinimizerParameterSet * param)
8			:OOPSEMinimizer(theInfo, the_ff, param){
9			prevG.resize(ndim);
10			prevX.resize(ndim);
11			direction.resize(ndim);
12
13			stepSize = paramSet->getStepSize();
14
15			}
16			int CGFamilyMinmizer::checkConvg(){
17			double fTol;
18			double relativeFTol; // relative tolerance
19			double deltaF;
20			double gTol;
21			double relativeGTol;
22			double gnorm;
23
24
25			// test function tolerance test
26			fTol =paramSet->getFTol();
27			relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance
28			deltaF = prevF - curF;
29
30			if (fabs(deltaF) <= relativeFTol) {
31
32			if (bVerbose){
33			cout << "function value tolerance test passed" << endl;
34			cout << "ftol = " << fTol
35			<< "\tdeltaf = " << deltaF<< endl;
36			}
37			return CONVG_FTOL;
38			}
39
40			//gradient tolerance test
41			gTol = paramSet->getGTol();
42			relativeGTol = gTol * std::max(1.0,fabs(curF));
43
44			#ifndef IS_MPI
45			gnorm = sqrt(dotProduct(curG, curG));
46			#else
47			double localDP;
48			double globalDP;
49
50			localDP = dotProduct(curG, curG);
51			MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
52			gnorm = sqrt(globalDP);
53			#endif
54
55			if (gnorm <= relativeGTol) {
56			cout << "gradient tolerance test" << endl;
57			cout << "gnorm = " << gnorm
58			<< "\trelativeGTol = " << relativeGTol<< endl;
59			return CONVG_GTOL;
60			}
61
62			//absolute gradient tolerance test
63
64			if (gnorm <= gTol) {
65			cout << "absolute gradient tolerance test" << endl;
66			cout << "gnorm = " << gnorm
67			<< "\tgTol = " << gTol<< endl;
68			return CONVG_ABSGTOL;
69			}
70
71			/*
72			//test step tolerance test
73
74			double stepTol = paramSet->getStepTol();
75			double snorm = stepTolNorm();
76			double xnorm = Norm2(curX);
77			double sTol = stepTol*max(1.0, xnorm);
78			if (snorm <= sTol) {
79			cout << "step tolerance test passed" << endl;
80			cout << "stol = " << sTol
81			<< "\tsnorm = " << snorm<< endl;
82			return CONVG_STEPTOL;
83			}
84			*/
85			// did not converge yet
86			return CONVG_UNCONVG;
87			}
88