real fscal_vdw[2], fscal_elec[2];
real velec[2], vvdw[2];
real dvdl_elec[2], dvdl_vdw[2];
- real scaleLinpointCoulGapsys, scaleLinpointVdWGapsys, sigma6VdWGapsys[2];
+ real gapsysScaleLinpointCoul, gapsysScaleLinpointVdW, sigma6VdWGapsys[2];
real rQ, rLJ;
real scaleDvdlRCoul;
int i, ntab;
/* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
if ((c12[0] > 0) && (c12[1] > 0))
{
- scaleLinpointVdWGapsys = 0;
- scaleLinpointCoulGapsys = 0;
+ gapsysScaleLinpointVdW = 0;
+ gapsysScaleLinpointCoul = 0;
}
else
{
- scaleLinpointVdWGapsys = scParams.scaleLinpointVdWGapsys;
- scaleLinpointCoulGapsys = scParams.scaleLinpointCoulGapsys;
+ gapsysScaleLinpointVdW = scParams.gapsysScaleLinpointVdW;
+ gapsysScaleLinpointCoul = scParams.gapsysScaleLinpointCoul;
}
}
if ((facel != 0) && (LFC[i] < 1))
{
rQ = gmx::sixthroot(one - LFC[i]) * (one + std::fabs(qq[i] / facel));
- rQ *= scaleLinpointCoulGapsys;
+ rQ *= gapsysScaleLinpointCoul;
}
else
{
{
rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6VdWGapsys[i] * (one - LFV[i]));
- rLJ *= scaleLinpointVdWGapsys;
+ rLJ *= gapsysScaleLinpointVdW;
}
else
{
}
else // Gapsys
{
- if (scParams.scaleLinpointCoulGapsys == 0 && scParams.scaleLinpointVdWGapsys == 0)
+ if (scParams.gapsysScaleLinpointCoul == 0 && scParams.gapsysScaleLinpointVdW == 0)
{
fscal = free_energy_evaluate_single<KernelSoftcoreType::None>(
r2,