Remove use of graph in do_force()

[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 c67f0c6563b55d26573534128d0083cc55b9367d..f1daf94f526829503842d628ba82730b47cc9fed 100644 (file)
--- a/src/gromacs/listed_forces/tests/bonded.cpp
+++ b/src/gromacs/listed_forces/tests/bonded.cpp
@@ -546,12 +546,11 @@ protected:
         t_mdatoms         mdatoms    = { 0 };
         mdatoms.chargeA              = chargeA.data();
         OutputQuantities output;
-        output.energy = calculateSimpleBond(
-                input_.ftype, iatoms.size(), iatoms.data(), &input_.iparams,
-                as_rvec_array(x_.data()), output.f, output.fshift, &pbc_,
-                /* const struct t_graph *g */ nullptr, lambda, &output.dvdlambda, &mdatoms,
-                /* struct t_fcdata * */ nullptr, ddgatindex.data(),
-                BondedKernelFlavor::ForcesAndVirialAndEnergy);
+        output.energy = calculateSimpleBond(input_.ftype, iatoms.size(), iatoms.data(),
+                                            &input_.iparams, as_rvec_array(x_.data()), output.f,
+                                            output.fshift, &pbc_, lambda, &output.dvdlambda, &mdatoms,
+                                            /* struct t_fcdata * */ nullptr, ddgatindex.data(),
+                                            BondedKernelFlavor::ForcesAndVirialAndEnergy);
         // Internal consistency test of both test input
         // and bonded functions.
         EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda;