--- branches/development/src/nonbonded/Sticky.cpp 2011/11/22 20:38:56 1665 +++ branches/development/src/nonbonded/Sticky.cpp 2012/01/06 19:03:05 1668 @@ -331,26 +331,26 @@ namespace OpenMD { // sticky power has no w' function: w = frac1 * wi * wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p; wp = 0.0; - dwi = frac1*3.0*wi2*dwi + frac2*dwi; - dwj = frac1*3.0*wj2*dwi + frac2*dwi; + dwi = frac1*RealType(3.0)*wi2*dwi + frac2*dwi; + dwj = frac1*RealType(3.0)*wj2*dwi + frac2*dwi; dwip = V3Zero; dwjp = V3Zero; - dwidu = frac1*3.0*wi2*dwidu + frac2*dwidu; - dwidu = frac1*3.0*wj2*dwjdu + frac2*dwjdu; + dwidu = frac1*RealType(3.0)*wi2*dwidu + frac2*dwidu; + dwidu = frac1*RealType(3.0)*wj2*dwjdu + frac2*dwjdu; dwipdu = V3Zero; dwjpdu = V3Zero; sp = 0.0; dspdr = 0.0; } - *(idat.vpair) += 0.5*(v0*s*w + v0p*sp*wp); - (*(idat.pot))[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; + *(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp); + (*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; // do the torques first since they are easy: // remember that these are still in the body-fixed axes - Vector3d ti = 0.5* *(idat.sw) *(v0*s*dwidu + v0p*sp*dwipdu); - Vector3d tj = 0.5* *(idat.sw) *(v0*s*dwjdu + v0p*sp*dwjpdu); + Vector3d ti = RealType(0.5)* *(idat.sw) *(v0*s*dwidu + v0p*sp*dwipdu); + Vector3d tj = RealType(0.5)* *(idat.sw) *(v0*s*dwjdu + v0p*sp*dwjpdu); // go back to lab frame using transpose of rotation matrix: @@ -369,8 +369,8 @@ namespace OpenMD { // now assemble these with the radial-only terms: - *(idat.f1) += 0.5 * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / - *(idat.rij) + fii - fjj); + *(idat.f1) += RealType(0.5) * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / + *(idat.rij) + fii - fjj); } }