--- trunk/src/brains/SimInfo.cpp 2005/12/30 23:15:59 834 +++ trunk/src/brains/SimInfo.cpp 2006/02/01 20:54:46 878 @@ -969,8 +969,27 @@ namespace oopse { if (simParams_->haveSwitchingRadius()) { rsw_ = simParams_->getSwitchingRadius(); } else { - rsw_ = rcut_; - } + if (fInfo_.SIM_uses_Charges | + fInfo_.SIM_uses_Dipoles | + fInfo_.SIM_uses_RF) { + + rsw_ = 0.85 * rcut_; + sprintf(painCave.errMsg, + "SimCreator Warning: No value was set for the switchingRadius.\n" + "\tOOPSE will use a default value of 85\% of the cutoffRadius" + "\tswitchingRadius = %f. for this simulation\n", rsw_); + painCave.isFatal = 0; + simError(); + } else { + rsw_ = rcut_; + sprintf(painCave.errMsg, + "SimCreator Warning: No value was set for the switchingRadius.\n" + "\tOOPSE will use the same value as the cutoffRadius.\n" + "\tswitchingRadius = %f. for this simulation\n", rsw_); + painCave.isFatal = 0; + simError(); + } + notifyFortranCutoffs(&rcut_, &rsw_); } else { @@ -1098,7 +1117,7 @@ namespace oopse { } // let's pass some summation method variables to fortran - setElectrostaticSumMethod( &esm ); + setElectrostaticSummationMethod( &esm ); setFortranElectrostaticMethod( &esm ); setScreeningMethod( &sm ); setDampingAlpha( &alphaVal );