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Remove unused thole polarization rfac parameter
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / bonded.cpp
diff --git a/src/gromacs/listed_forces/tests/bonded.cpp b/src/gromacs/listed_forces/tests/bonded.cpp
index d358542f90ef2d954e95d8375fe0f9c440bd5b22..04bf2e1eb7a9adf4951edb18783b09fd838871c4 100644 (file)
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -92,7 +92,7 @@ struct OutputQuantities
     //! Derivative with respect to lambda
     real dvdlambda = 0;
     //! Shift vectors
-    rvec fshift[N_IVEC] = { { 0 } };
+    rvec fshift[c_numShiftVectors] = { { 0 } };
     //! Forces
     alignas(GMX_REAL_MAX_SIMD_WIDTH * sizeof(real)) rvec4 f[c_numAtoms] = { { 0 } };
 };
@@ -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
@@ -577,9 +575,7 @@ protected:
     {
         SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]);
         std::vector<int>  ddgatindex = { 0, 1, 2, 3 };
-        std::vector<real> chargeA    = { 1.5, -2.0, 1.5, -1.0 };
-        t_mdatoms         mdatoms    = { 0 };
-        mdatoms.chargeA              = chargeA.data();
+        std::vector<real> charge     = { 1.5, -2.0, 1.5, -1.0 };
         /* Here we run both the standard, plain-C force+shift-forces+energy+free-energy
          * kernel flavor and the potentially optimized, with SIMD and less output,
          * force only kernels. Note that we also run the optimized kernel for free-energy
@@ -604,8 +600,10 @@ protected:
                                                 &pbc_,
                                                 lambda,
                                                 &output.dvdlambda,
-                                                &mdatoms,
+                                                charge,
                                                 /* struct t_fcdata * */ nullptr,
+                                                nullptr,
+                                                nullptr,
                                                 ddgatindex.data(),
                                                 flavor);
             // Internal consistency test of both test input
@@ -616,7 +614,7 @@ protected:
             if (computeVirial(flavor))
             {
                 shiftForcesChecker.setDefaultTolerance(shiftForcesTolerance_);
-                shiftForcesChecker.checkVector(output.fshift[CENTRAL], "Central");
+                shiftForcesChecker.checkVector(output.fshift[c_centralShiftIndex], "Central");
             }
             else
             {
@@ -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) },
 };
 
@@ -783,50 +781,47 @@ std::vector<PaddedVector<RVec>> c_coordinatesForTestsZeroAngle = {
 //! PBC values for testing
 std::vector<PbcType> c_pbcForTests = { PbcType::No, PbcType::XY, PbcType::Xyz };
 
-// Those tests give errors with the Intel compiler (as of October 2019) and nothing else, so we disable them only there.
-#if !defined(__INTEL_COMPILER) || (__INTEL_COMPILER >= 2021)
-INSTANTIATE_TEST_CASE_P(Bond,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputBonds),
-                                           ::testing::ValuesIn(c_coordinatesForTests),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(Angle,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputAngles),
-                                           ::testing::ValuesIn(c_coordinatesForTests),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(Dihedral,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputDihs),
-                                           ::testing::ValuesIn(c_coordinatesForTests),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(Polarize,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputPols),
-                                           ::testing::ValuesIn(c_coordinatesForTests),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(Restraints,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputRestraints),
-                                           ::testing::ValuesIn(c_coordinatesForTests),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(BondZeroLength,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputBondsZeroLength),
-                                           ::testing::ValuesIn(c_coordinatesForTestsZeroBondLength),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-
-INSTANTIATE_TEST_CASE_P(AngleZero,
-                        ListedForcesTest,
-                        ::testing::Combine(::testing::ValuesIn(c_InputAnglesZeroAngle),
-                                           ::testing::ValuesIn(c_coordinatesForTestsZeroAngle),
-                                           ::testing::ValuesIn(c_pbcForTests)));
-#endif
+INSTANTIATE_TEST_SUITE_P(Bond,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputBonds),
+                                            ::testing::ValuesIn(c_coordinatesForTests),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(Angle,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputAngles),
+                                            ::testing::ValuesIn(c_coordinatesForTests),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(Dihedral,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputDihs),
+                                            ::testing::ValuesIn(c_coordinatesForTests),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(Polarize,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputPols),
+                                            ::testing::ValuesIn(c_coordinatesForTests),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(Restraints,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputRestraints),
+                                            ::testing::ValuesIn(c_coordinatesForTests),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(BondZeroLength,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputBondsZeroLength),
+                                            ::testing::ValuesIn(c_coordinatesForTestsZeroBondLength),
+                                            ::testing::ValuesIn(c_pbcForTests)));
+
+INSTANTIATE_TEST_SUITE_P(AngleZero,
+                         ListedForcesTest,
+                         ::testing::Combine(::testing::ValuesIn(c_InputAnglesZeroAngle),
+                                            ::testing::ValuesIn(c_coordinatesForTestsZeroAngle),
+                                            ::testing::ValuesIn(c_pbcForTests)));
 
 } // namespace
 
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