X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=blobdiff_plain;f=src%2Fgromacs%2Flisted_forces%2Ftests%2Fbonded.cpp;fp=src%2Fgromacs%2Flisted_forces%2Ftests%2Fbonded.cpp;h=04bf2e1eb7a9adf4951edb18783b09fd838871c4;hp=6abade7c01b027d9b54f6076989a4909e69215ee;hb=34d6029f0f7e1b521b148eae4164d02e28911db5;hpb=69d9df0fb1f51869e7f266416c1c3dbe637360ac

diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp
index 6abade7c01..04bf2e1eb7 100644
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -451,17 +451,15 @@ public:
      * \param[in] a      Thole factor
      * \param[in] alpha1 Polarizability 1 (nm^3)
      * \param[in] alpha2 Polarizability 2 (nm^3)
-     * \param[in] rfac   Distance factor
      * \return The structure itself.
      */
-    iListInput setTholePolarization(real a, real alpha1, real alpha2, real rfac)
+    iListInput setTholePolarization(real a, real alpha1, real alpha2)
     {
         ftype                = F_THOLE_POL;
         fep                  = false;
         iparams.thole.a      = a;
         iparams.thole.alpha1 = alpha1;
         iparams.thole.alpha2 = alpha2;
-        iparams.thole.rfac   = rfac;
         return *this;
     }
     /*! \brief Set parameters for Water Polarization
@@ -708,7 +706,7 @@ std::vector<iListInput> c_InputDihs = {
 std::vector<iListInput> c_InputPols = {
     { iListInput(2e-5, 1e-8).setPolarization(0.12) },
     { iListInput(2e-3, 1e-8).setAnharmPolarization(0.0013, 0.02, 1235.6) },
-    { iListInput(1.4e-3, 1e-8).setTholePolarization(0.26, 0.07, 0.09, 1.6) },
+    { iListInput(1.4e-3, 1e-8).setTholePolarization(0.26, 0.07, 0.09) },
     { iListInput(2e-3, 1e-8).setWaterPolarization(0.001, 0.0012, 0.0016, 0.095, 0.15, 0.02) },
 };