--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp 2004/06/04 19:30:05 1248 +++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp 2004/07/16 16:29:44 1330 @@ -1,10 +1,11 @@ #include #include "OOPSEMinimizer.hpp" #include "ShakeMin.hpp" +#include "Integrator.cpp" OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff , - MinimizerParameterSet * param) - :RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){ + MinimizerParameterSet * param) : + RealIntegrator(theInfo, the_ff), bShake(true), bVerbose(false) { dumpOut = NULL; statOut = NULL; @@ -549,6 +550,7 @@ int OOPSEMinimizer::doLineSearch(vector& direc lsTol = paramSet->getLineSearchTol(); //calculate the derivative at a = 0 + slopeA = 0; for (size_t i = 0; i < ndim; i++) slopeA += curG[i]*direction[i];