src/minimizers/CGFamilyMinimizer.cpp

#include <cmath>

#include "minimizers/CGFamilyMinimizer.hpp"
#include "primitives/Molecule.hpp"
#include "utils/Utility.hpp"

namespace oopse {

CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : OOPSEMinimizer(info){
    prevG.resize(ndim);
    prevX.resize(ndim);
    direction.resize(ndim);

    stepSize = paramSet->getStepSize();
}

int CGFamilyMinimizer::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){
      std::cout << "function value tolerance test passed" << std::endl;
      std::cout << "ftol = " << fTol
             << "\tdeltaf = " << deltaF<< std::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) {
      std::cout << "gradient tolerance test" << std::endl;
      std::cout << "gnorm = " << gnorm
             << "\trelativeGTol = " << relativeGTol<< std::endl;
    return CONVG_GTOL;
  }
  
  //absolute gradient tolerance test

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

  // did not converge yet
  return CONVG_UNCONVG;
}

}
Revision:	1900
Committed:	Tue Jan 4 22:18:06 2005 UTC (20 years, 4 months ago) by tim
File size:	1818 byte(s)
Log Message:	minimizers in progress
#	User	Rev	Content
1	tim	1884	#include <cmath>
2	gezelter	1490
3	tim	1900	#include "minimizers/CGFamilyMinimizer.hpp"
4			#include "primitives/Molecule.hpp"
5	tim	1492	#include "utils/Utility.hpp"
6	gezelter	1490
7	tim	1900	namespace oopse {
8	gezelter	1490
9	tim	1900	CGFamilyMinimizer::CGFamilyMinimizer(SimInfo *info) : OOPSEMinimizer(info){
10			prevG.resize(ndim);
11			prevX.resize(ndim);
12			direction.resize(ndim);
13	gezelter	1490
14	tim	1900	stepSize = paramSet->getStepSize();
15	gezelter	1490	}
16	tim	1900
17			int CGFamilyMinimizer::checkConvg(){
18	gezelter	1490	double fTol;
19			double relativeFTol; // relative tolerance
20			double deltaF;
21			double gTol;
22			double relativeGTol;
23			double gnorm;
24
25
26			// test function tolerance test
27			fTol =paramSet->getFTol();
28			relativeFTol = fTol * std::max(1.0,fabs(curF)); // relative tolerance
29			deltaF = prevF - curF;
30
31			if (fabs(deltaF) <= relativeFTol) {
32
33			if (bVerbose){
34	tim	1900	std::cout << "function value tolerance test passed" << std::endl;
35			std::cout << "ftol = " << fTol
36	tim	1830	<< "\tdeltaf = " << deltaF<< std::endl;
37	gezelter	1490	}
38			return CONVG_FTOL;
39			}
40
41			//gradient tolerance test
42			gTol = paramSet->getGTol();
43			relativeGTol = gTol * std::max(1.0,fabs(curF));
44
45			#ifndef IS_MPI
46			gnorm = sqrt(dotProduct(curG, curG));
47			#else
48			double localDP;
49			double globalDP;
50
51			localDP = dotProduct(curG, curG);
52			MPI_Allreduce(&localDP, &globalDP, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
53			gnorm = sqrt(globalDP);
54			#endif
55
56			if (gnorm <= relativeGTol) {
57	tim	1900	std::cout << "gradient tolerance test" << std::endl;
58			std::cout << "gnorm = " << gnorm
59	tim	1830	<< "\trelativeGTol = " << relativeGTol<< std::endl;
60	gezelter	1490	return CONVG_GTOL;
61			}
62
63			//absolute gradient tolerance test
64
65			if (gnorm <= gTol) {
66	tim	1900	std::cout << "absolute gradient tolerance test" << std::endl;
67			std::cout << "gnorm = " << gnorm
68	tim	1830	<< "\tgTol = " << gTol<< std::endl;
69	gezelter	1490	return CONVG_ABSGTOL;
70			}
71
72			// did not converge yet
73			return CONVG_UNCONVG;
74			}
75
76	tim	1900	}