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/* ObjCryst++ Object-Oriented Crystallographic Library
(c) 2000-2002 Vincent Favre-Nicolin vincefn@users.sourceforge.net
2000-2001 University of Geneva (Switzerland)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
*/
/* Simplex.cpp
* source file for Conjugate Gradient Algorithm object
*
*/
#include "ObjCryst/RefinableObj/Simplex.h"
#include "ObjCryst/Quirks/VFNStreamFormat.h"
namespace ObjCryst
{
SimplexObj::SimplexObj(const string name):
OptimizationObj(name)
{
}
void SimplexObj::Optimize(long &nbSteps,const bool silent,const REAL finalcost,
const REAL maxTime)
{
VFN_DEBUG_ENTRY("SimplexObj::Optimize()",10)
for(int i=0;i<mRefinedObjList.GetNb();i++) mRefinedObjList.GetObj(i).BeginOptimization(true);
this->PrepareRefParList();
const unsigned long n=mRefParList.GetNbParNotFixed();
// Create the n+1 set of parameters (n+1 vertices for the initial simplex)
// To obtain the n new vertices we just move from the starting point
// by the amount of the declared global optimization step.
CrystVector_long vIndex(n+1);
vIndex(0)=mRefParList.CreateParamSet();
CrystVector_REAL vLLK(n+1);
vLLK(0)=this->GetLogLikelihood();
for(unsigned long i=0;i<n;i++)
{
vIndex(0)=mRefParList.CreateParamSet();
mRefParList.GetParNotFixed(i).
Mutate(mRefParList.GetParNotFixed(i).GetGlobalOptimStep()*100.0);
vIndex(i+1)=mRefParList.CreateParamSet();
vLLK(i+1)=this->GetLogLikelihood();
mRefParList.RestoreParamSet(vIndex(0));
}
unsigned long best=0,worst=0,nextworst=0;
for(;nbSteps>=0;--nbSteps)
{
// determine best, worst and next worst points
if(vLLK(0)>vLLK(1)){worst=0;nextworst=1;}
else{worst=1;nextworst=0;}
for(unsigned long i=1;i<=n;i++)
{
if(vLLK(i)<=vLLK(best)) best =i;
if(vLLK(i)>vLLK(worst))
{
nextworst=worst;
worst=i;
}
else if((vLLK(i)>vLLK(nextworst)) && (i!=worst)) nextworst=i;
}
{
CrystVector_REAL center(n);
center = 0.0;
for(unsigned long i=0;i<=n;i++)
{
if(i==worst) continue;
center += mRefParList.GetParamSet(vIndex(i));
}
center /= (REAL)n;
CrystVector_REAL worstdiff;
worstdiff=mRefParList.GetParamSet(vIndex(worst));
worstdiff-=center;
for(unsigned long i=0;i<n;i++) worstdiff(i)/=mRefParList.GetParNotFixed(i).GetGlobalOptimStep();
if(!silent && (nbSteps%100==0)) cout<<"Simplex:cycle="<<nbSteps<<", cost="<<vLLK(best)
<<",best="<<best<<",worst="<<worst<<",nextworst="<<nextworst
<<", Worst diff="<<abs(worstdiff.min())+abs(worstdiff.max())<<endl;
if((abs(worstdiff.min())+abs(worstdiff.max()))<0.01) break;
}
#if 0
cout<<FormatHorizVector<REAL>(vLLK)<<endl;
cout<<FormatVertVector<REAL>(mRefParList.GetParamSet(vIndex(best)),
mRefParList.GetParamSet(vIndex(worst)),
mRefParList.GetParamSet(vIndex(nextworst)),
mRefParList.GetParamSet(vIndex(6)),
mRefParList.GetParamSet(vIndex(8)),
mRefParList.GetParamSet(vIndex(10)))<<endl;
#endif
mRefParList.RestoreParamSet(vIndex(best));
REAL llktry=this->GenerateNewSimplexConfiguration(vLLK,vIndex,worst,-1.0);
if(llktry<=vLLK(best))
llktry=this->GenerateNewSimplexConfiguration(vLLK,vIndex,worst,2.0);
else if(llktry>=vLLK(nextworst))
{
const REAL llksave=vLLK(worst);
llktry=this->GenerateNewSimplexConfiguration(vLLK,vIndex,worst,0.5);
if(llktry>=llksave)
{
CrystVector_REAL *p0=&(mRefParList.GetParamSet(vIndex(best)));
for(unsigned long i=0;i<=n;i++)
{
if(i==best) continue;
CrystVector_REAL *pi=&(mRefParList.GetParamSet(vIndex(i)));
for(unsigned long j=0;j<n;j++)
{(*pi)(j) = 0.5*((*p0)(j) + (*pi)(j));}
mRefParList.RestoreParamSet(vIndex(i));
vLLK(i)=this->GetLogLikelihood();
}
}
}
}
mRefParList.RestoreParamSet(vIndex(best));
mRefParList.EraseAllParamSet();
for(int i=0;i<mRefinedObjList.GetNb();i++) mRefinedObjList.GetObj(i).EndOptimization();
VFN_DEBUG_EXIT("SimplexObj::Optimize()",10)
}
void SimplexObj::MultiRunOptimize(long &nbCycle,long &nbSteps,const bool silent,
const REAL finalcost,const REAL maxTime)
{
const long nbStep0=nbSteps;
while(nbCycle--!=0)
{
if(!silent) cout <<"SimplexObj::MultiRunOptimize: Starting Run#"<<abs(float(nbCycle))<<endl;
nbSteps=nbStep0;
this->Optimize(nbSteps,silent,finalcost,maxTime);
if(!silent) cout <<"SimplexObj::MultiRunOptimize: Finished Run#"<<abs(float(nbCycle))<<endl;
}
}
void SimplexObj::XMLOutput(ostream &os,int indent)const
{
}
void SimplexObj::XMLInput(istream &is,const XMLCrystTag &tag)
{
}
REAL SimplexObj::GenerateNewSimplexConfiguration(CrystVector_REAL &vLLK,
CrystVector_long &vIndex,
unsigned long worst,
REAL f)
{
// Compute center of vertices
const unsigned long n=mRefParList.GetNbParNotFixed();
const unsigned long iworst=vIndex(worst);
CrystVector_REAL center(n);
center = 0.0;
for(unsigned long i=0;i<=n;i++)
{
if(i==worst) continue;
center += mRefParList.GetParamSet(vIndex(i));
}
center /= (REAL)n;
for(unsigned long i=0;i<n;i++)
{
mRefParList.GetParNotFixed(i)
.MutateTo(center(i)+f*(mRefParList.GetParamSet(iworst)(i)-center(i)));
}
const REAL llk=this->GetLogLikelihood();
//cout<<"New,f="<<f<<",worst="<<worst<<":"<<llk<<endl;
if(llk<vLLK(worst))
{
vLLK(worst)=llk;
mRefParList.SaveParamSet(iworst);
}
return llk;
}
#ifdef __WX__CRYST__
WXCrystObjBasic* SimplexObj::WXCreate(wxWindow*)
{
return NULL;
}
WXOptimizationObj* SimplexObj::WXGet()
{
return NULL;
}
void SimplexObj::WXDelete(){}
void SimplexObj::WXNotifyDelete(){}
#endif
}//namespace
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