Setup minimizer better

Author: Christian Schafmeisterr

include/cando/chem/minimizer.h

@@ -300,7 +300,6 @@ struct RestartMinimizer {};
 
     CL_LISPIFY_NAME("getEnergyFunction");
     CL_DEFMETHOD 	ScoringFunction_sp	getEnergyFunction() {_OF(); ASSERTNOTNULL(this->_ScoringFunction); return this->_ScoringFunction; };
-    void	useDefaultSettings();
 
     void	changeOptions(core::List_sp options);
 
@@ -356,8 +355,20 @@ takes a single argument, the NVECTOR position of the atoms.)dx");
     adapt::QDomNode_sp	asXml();
 
     Minimizer_O() :
+        _InitialLineSearchStep(0.01),
+        _SteepestDescentTolerance(100.0),
+        _ConjugateGradientTolerance(0.5),
+        _TruncatedNewtonTolerance(0.0001),
+        _NumberOfSteepestDescentSteps(5000),
+        _NumberOfConjugateGradientSteps(5000),
+        _NumberOfTruncatedNewtonSteps(5000),
         _PrintIntermediateResults(1),
-        _StepCallback(nil<core::T_O>())
+        _StepCallback(nil<core::T_O>()),
+        _ReportEveryNSteps(100),
+        _Status(minimizerIdle),
+        _ShowElapsedTime(true),
+        _MinGradientMean(0.000001),
+        _TruncatedNewtonPreconditioner(hessianPreconditioner)
     {};
   };
 

src/chem/minimizer.cc

@@ -139,14 +139,6 @@ namespace chem
 
 
 #define NOTFOUND                        -1
-#define MAXSTEEPESTDESCENTSTEPS         200           /* Should be 200 */
-#define MAXCONJUGATEGRADIENTSTEPS       10000           /* Should be 200 */
-#define MAXTRUNCATEDNEWTONSTEPS		500           /* Should be 200 */
-#define MAXLINESEARCHSTEPS              10
-#define STARTSTEPSIZE                   0.0001
-#define MIN_GRADIENT_MEAN		0.000001
-
-
 
 
 
@@ -2044,42 +2036,13 @@ void	Minimizer_O::initialize()
   this->bFCallback   = NULL;
 #endif
   this->_DebugOn = false;
-  this->useDefaultSettings();
   this->restart();
   this->_Position = nil<core::T_O>();
   this->_Force = nil<core::T_O>();
 //	this->_StepCallback = _Nil<core::LispCallback_O>();
 }
 
 
-
-CL_LISPIFY_NAME("useDefaultSettings");
-CL_DEFMETHOD     void	Minimizer_O::useDefaultSettings()
-{
-  this->_InitialLineSearchStep = 0.01;
-  this->_NumberOfSteepestDescentSteps = MAXSTEEPESTDESCENTSTEPS;
-  this->_SteepestDescentTolerance = 2000.0;
-  this->_NumberOfConjugateGradientSteps = MAXCONJUGATEGRADIENTSTEPS;
-  this->_ConjugateGradientTolerance = 10.0;		//	Use this for now, later add TN minimizer and switch to that when this is <10.0
-  this->_NumberOfTruncatedNewtonSteps = MAXTRUNCATEDNEWTONSTEPS;
-  this->_TruncatedNewtonTolerance = 0.00000001;
-  this->_TruncatedNewtonPreconditioner = hessianPreconditioner;
-  this->_PrintIntermediateResults = 0;
-  LOG("_PrintIntermediateResults = {}" , this->_PrintIntermediateResults  );
-  this->_ReportEveryNSteps = 100;
-  this->_Status = minimizerIdle;
-  this->_ShowElapsedTime = true;
-#ifdef	USE_CALLBACKS
-#ifdef	USEBOOSTPYTHON
-  this->iPythonCallbackEverySteps = 1;
-  this->POPythonCallback = NULL;
-#endif
-#endif
-  this->_MinGradientMean = MIN_GRADIENT_MEAN;
-}
-
-
-
 CL_LISPIFY_NAME(minimizer-set-debug-on);
 CL_DEFMETHOD void Minimizer_O::setDebugOn(bool debugOn) {
   this->_DebugOn = debugOn;