Add gapsys softcore function.

[alexxy/gromacs.git] / src / gromacs / mdtypes / interaction_const.cpp

diff --git a/src/gromacs/mdtypes/interaction_const.cpp b/src/gromacs/mdtypes/interaction_const.cpp
index 9353a24047aa105f840968e450cd0f975652f118..7463d3222bb130c2ecd74e053f23dab2dac9aea1 100644 (file)
--- a/src/gromacs/mdtypes/interaction_const.cpp
+++ b/src/gromacs/mdtypes/interaction_const.cpp
@@ -53,7 +53,8 @@ interaction_const_t::SoftCoreParameters::SoftCoreParameters(const t_lambda& fepv
     alphaCoulomb(fepvals.bScCoul ? fepvals.sc_alpha : 0),
     lambdaPower(fepvals.sc_power),
     sigma6WithInvalidSigma(gmx::power6(fepvals.sc_sigma)),
-    sigma6Minimum(fepvals.bScCoul ? gmx::power6(fepvals.sc_sigma_min) : 0)
+    sigma6Minimum(fepvals.bScCoul ? gmx::power6(fepvals.sc_sigma_min) : 0),
+    softcoreType(fepvals.softcoreFunction)
 {
     // This is checked during tpr reading, so we can assert here
     GMX_RELEASE_ASSERT(fepvals.sc_r_power == 6.0, "We only support soft-core r-power 6");