--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp 2004/04/12 20:32:20 1097 +++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp 2004/05/01 18:52:38 1144 @@ -4,10 +4,11 @@ OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff , MinimizerParameterSet * param) :RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){ + dumpOut = NULL; + statOut = NULL; tStats = new Thermo(info); - dumpOut = new DumpWriter(info); - statOut = new StatWriter(info); + paramSet = param; @@ -21,8 +22,10 @@ OOPSEMinimizer::~OOPSEMinimizer(){ OOPSEMinimizer::~OOPSEMinimizer(){ delete tStats; - delete dumpOut; - delete statOut; + if(dumpOut) + delete dumpOut; + if(statOut) + delete statOut; delete paramSet; } @@ -483,7 +486,7 @@ void OOPSEMinimizer::printMinimizerInfo(){ /** * In thoery, we need to find the minimum along the search direction - * However, function evaluation is too expensive. I + * However, function evaluation is too expensive. * At the very begining of the problem, we check the search direction and make sure * it is a descent direction * we will compare the energy of two end points, @@ -692,6 +695,9 @@ void OOPSEMinimizer::minimize(){ if (bVerbose) printMinimizerInfo(); + + dumpOut = new DumpWriter(info); + statOut = new StatWriter(info); init();