#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
+#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/idef.h"
{
return setRbDihedrals(rbc, rbc);
}
+ /*! \brief Set parameters for Polarization
+ *
+ * \param[in] alpha Polarizability
+ * \return The structure itself.
+ */
+ iListInput setPolarization(real alpha)
+ {
+ ftype = F_POLARIZATION;
+ fep = false;
+ iparams.polarize.alpha = alpha;
+ return *this;
+ }
+ /*! \brief Set parameters for Anharmonic Polarization
+ *
+ * \param[in] alpha Polarizability (nm^3)
+ * \param[in] drcut The cut-off distance (nm) after which the
+ * fourth power kicks in
+ * \param[in] khyp The force constant for the fourth power
+ * \return The structure itself.
+ */
+ iListInput setAnharmPolarization(real alpha,
+ real drcut,
+ real khyp)
+ {
+ ftype = F_ANHARM_POL;
+ fep = false;
+ iparams.anharm_polarize.alpha = alpha;
+ iparams.anharm_polarize.drcut = drcut;
+ iparams.anharm_polarize.khyp = khyp;
+ return *this;
+ }
+ /*! \brief Set parameters for Thole Polarization
+ *
+ * \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)
+ {
+ 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
+ *
+ * \param[in] alpha_x Polarizability X (nm^3)
+ * \param[in] alpha_y Polarizability Y (nm^3)
+ * \param[in] alpha_z Polarizability Z (nm^3)
+ * \param[in] rOH Oxygen-Hydrogen distance
+ * \param[in] rHH Hydrogen-Hydrogen distance
+ * \param[in] rOD Oxygen-Dummy distance
+ * \return The structure itself.
+ */
+ iListInput setWaterPolarization(real alpha_x,
+ real alpha_y,
+ real alpha_z,
+ real rOH,
+ real rHH,
+ real rOD)
+ {
+ ftype = F_WATER_POL;
+ fep = false;
+ iparams.wpol.al_x = alpha_x;
+ iparams.wpol.al_y = alpha_y;
+ iparams.wpol.al_z = alpha_z;
+ iparams.wpol.rOH = rOH;
+ iparams.wpol.rHH = rHH;
+ iparams.wpol.rOD = rOD;
+ return *this;
+ }
};
/*! \brief Utility to fill iatoms struct
std::unordered_map<int, std::vector<int> > ia =
{ { 2, { 0, 0, 1, 0, 1, 2, 0, 2, 3 } },
{ 3, { 0, 0, 1, 2, 0, 1, 2, 3 } },
- { 4, { 0, 0, 1, 2, 3 } }};
+ { 4, { 0, 0, 1, 2, 3 } },
+ { 5, { 0, 0, 1, 2, 3, 0 } } };
EXPECT_TRUE(ftype >= 0 && ftype < F_NRE);
int nral = interaction_function[ftype].nratoms;
for (auto &i : ia[nral])
const real lambda)
{
SCOPED_TRACE(std::string("Testing PBC ") + epbc_names[epbc_]);
- std::vector<int> ddgatindex = { 0, 1, 2, 3 };
- OutputQuantities output;
+ 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();
+ OutputQuantities output;
output.energy = bondedFunction(input_.ftype) (iatoms.size(),
iatoms.data(),
&input_.iparams,
&pbc_,
/* const struct t_graph *g */ nullptr,
lambda, &output.dvdlambda,
- /* const struct t_mdatoms *md */ nullptr,
+ &mdatoms,
/* struct t_fcdata *fcd */ nullptr,
ddgatindex.data());
// Internal consistency test of both test input
{ iListInput(3e-4, 1e-8).setRbDihedrals(rbc) }
};
+//! Function types for testing polarization. Add new terms at the end.
+std::vector<iListInput> c_InputPols =
+{
+ { iListInput(2e-5, 1e-8).setPolarization(0.12) },
+ { iListInput(1.7e-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().setWaterPolarization(0.001, 0.0012, 0.0016, 0.095, 0.15, 0.02) },
+};
+
//! Coordinates for testing
std::vector<std::vector<gmx::RVec> > c_coordinatesForTests =
{
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)));
+
} // namespace
} // namespace gmx
--- /dev/null
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