diff --git a/src/colvar/Coordination.cpp b/src/colvar/Coordination.cpp index ffc9b28bc0d259fdcbff7df51a64297534338a9c..8de701f19ff4e64a3fa9a8ee842fa23804a40541 100644 --- a/src/colvar/Coordination.cpp +++ b/src/colvar/Coordination.cpp @@ -106,7 +106,7 @@ CoordinationBase(ao) double Coordination::pairing(double distance,double&dfunc,unsigned i,unsigned j)const{ (void) i; // avoid warnings (void) j; // avoid warnings - return switchingFunction.calculate(distance,dfunc); + return switchingFunction.calculateSqr(distance,dfunc); } } diff --git a/src/colvar/CoordinationBase.cpp b/src/colvar/CoordinationBase.cpp index b16dbcb3bfaf6b1a7a309dc0cae5f1d5a5724366..0b9b6546b552af8dc6e84013f41f961fc9e56a11 100644 --- a/src/colvar/CoordinationBase.cpp +++ b/src/colvar/CoordinationBase.cpp @@ -156,7 +156,7 @@ void CoordinationBase::calculate() } double dfunc=0.; - ncoord += pairing(distance.modulo(), dfunc,i0,i1); + ncoord += pairing(distance.modulo2(), dfunc,i0,i1); deriv[i0] = deriv[i0] + (-dfunc)*distance ; deriv[i1] = deriv[i1] + dfunc*distance ; diff --git a/src/colvar/DHEnergy.cpp b/src/colvar/DHEnergy.cpp index 9dac10453ffa4ef38181b203f118b5d3ad7b281e..204540566034914a44a90f32fcf674b5d8188319 100644 --- a/src/colvar/DHEnergy.cpp +++ b/src/colvar/DHEnergy.cpp @@ -118,7 +118,8 @@ constant(0.0) log<<" Bibliography "<<plumed.cite("Do, Carloni, Varani and Bussi, J. Chem. Theory Comput. 9, 1720 (2013)")<<" \n"; } -double DHEnergy::pairing(double distance,double&dfunc,unsigned i,unsigned j)const{ +double DHEnergy::pairing(double distance2,double&dfunc,unsigned i,unsigned j)const{ + double distance=std::sqrt(distance2); if(getAbsoluteIndex(i)==getAbsoluteIndex(j)){ dfunc=0.0; return 0.0;