reference-manual/functions/plots/f-rbs.pdf
reference-manual/functions/plots/ring-imp.pdf
reference-manual/functions/plots/softcore.pdf
+ reference-manual/functions/plots/gapsys-sc.pdf
reference-manual/functions/plots/subst-im.pdf
reference-manual/functions/plots/tetra-im.pdf
reference-manual/functions/plots/vcrf.pdf
{\frac{\partial G}{\partial {\lambda}}} &=& -2 \sum^K_k \lambda_k \left(d_k^B-d_k^A\right)\end{aligned}
:label: eqnfepshakeconstr2
-Soft-core interactions
-~~~~~~~~~~~~~~~~~~~~~~
+Soft-core interactions: Beutler *et al.*
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
.. _fig-softcore:
path the soft core :math:`\alpha` should satisfy
:math:`0.001 < \alpha < 0.003`, rather than :math:`\alpha \approx
0.5`.
+
+
+Soft-core interactions: Gapsys *et al.*
+~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+In this section we describe the functional form and parameters for
+the soft-cored non-bonded interactions using the formalism by Gapsys *et al.*\ :ref:`185 <refGapsys2012>`.
+
+The Gapsys *et al.* soft-core is formulated to act on the level of van der Waals and electrostatic forces:
+the non-bonded interactions are linearized at a point defined as, :math:`r_{scLJ}` or :math:`r_{scQ}`, respectively.
+The linearization point depends on the state of the system as controlled by the :math:`\lambda` parameter and
+two parameters :math:`\alpha_Q` and :math:`\alpha_{LJ}`.
+The dependence on :math:`\lambda` guarantees that the end-states are properly represented by their hard-core potentials.
+:numref:`Fig. %s <fig-gapsyssc>` illustrates the behaviour of the linearization point, forces and integrated potential energies with respect
+to the parameters :math:`\alpha_Q` and :math:`\alpha_{LJ}`.
+
+.. _fig-gapsyssc:
+
+.. figure:: plots/gapsys-sc.*
+ :width: 15.0cm
+
+ Illustration of the soft-core parameter influence on the linearization point (top row),
+ forces (middle row) and energies (bottom row)
+ for van der Waals (left column) and electrostatic interactions (right column).
+ The case of two interacting atoms is considered.
+ In state A both atoms have charges of 0.5 and :math:`\sigma=0.3` nm, :math:`\epsilon=0.5` kJ/mol.
+ In state B all the non-bonded interactions are set to zero.
+ The parameter :math:`\lambda` is set to 0.5 and electrostatic interaction cutoff is 1 nm.
+
+The parameter :math:`\alpha_{LJ}` is a unitless scaling factor in the range :math:`[0,1)`.
+It scales the position of the point from which the van der Waals force will be linearized.
+The linearization of the force is allowed in the range :math:`[0,F_{min}^{LJ})`,
+where setting :math:`\alpha_{LJ}=0` results in a standard hard-core interaction.
+Setting :math:`\alpha_{LJ}` closer to 1 brings the force linearization point towards
+the minimum in the Lennard-Jones force curve (:math:`F_{min}^{LJ}`).
+This construct allows retaining the repulsion between two particles with non-zero C12 parameter at any :math:`\lambda` value.
+
+The parameter :math:`\alpha_{Q}` has a unit of :math:`\frac{nm}{e^2}` and is defined in the range :math:`[0,\inf)`.
+It scales the position of the point from which the Coulombic force will be linearized.
+Even though in theory :math:`\alpha_{Q}` can be set to an arbitrarily large value,
+algorithmically the linearization point for the force is bound in the range :math:`[0,F_{rcoul}^{Q})`,
+where setting :math:`\alpha_{Q}=0` results in a standard hard-core interaction.
+Setting :math:`\alpha_{Q}` to a larger value softens the Coulombic force.
+
+In all the notations below, for simplicity, the distance between two atoms :math:`i` and :math:`j` is noted as :math:`r`, i.e. :math:`r=r_{ij}`.
+
+Forces: van der Waals interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. math:: \begin{aligned}
+ \mathbf{F}_{ij}^{LJ}(\mathbf{r})=\begin{cases}
+ (\frac{12C_{ij}^{(12)}}{r^{13}} - \frac{6C_{ij}^{(6)}}{r^7})\frac{\mathbf{r}}{r}, & \mbox{if } \mbox{ $r \geq r_{scLJ}$}
+ \\
+ \frac{d\mathbf{F}_{ij}^{LJ}}{dr}_{r=r_{scLJ}}r + \mathbf{F}_{ij}^{LJ}(r_{scLJ}), & \mbox{if } \mbox{ $r<r_{scLJ}$}
+ \end{cases}\end{aligned}
+ :label: eqvdwforces
+
+where the switching point between the soft and hard-core Lennard-Jones forces
+:math:`r_{scLJ} = \alpha_{LJ}(\frac{26}{7}\frac{C_{ij}^{(12)}}{C_{ij}^{(6)}}\lambda)^{\frac{1}{6}}` for state A, and
+:math:`r_{scLJ} = \alpha_{LJ}(\frac{26}{7}\frac{C_{ij}^{(12)}}{C_{ij}^{(6)}}(1-\lambda))^{\frac{1}{6}}` for state B.
+
+Explicit expression:
+
+.. math:: \begin{aligned}
+ \mathbf{F}_{LJ}(\mathbf{r})=\begin{cases}
+ \left(\frac{12C^{(12)}}{r^{13}} - \frac{6C^{(6)}}{r^7}\right)\frac{\mathbf{r}}{r}, & \mbox{if } \mbox{ $r \geq r_{scLJ}$}
+ \\
+ \left(-\frac{156C^{(12)}}{r_{scLJ}^{14}} + \frac{42C^{(6)}}{r_{scLJ}^{8}}\right)\mathbf{r} + \frac{168C^{(12)}}{r_{scLJ}^{13}} - \frac{48C^{(6)}}{r_{scLJ}^{7}}, & \mbox{if } \mbox{ $r<r_{scLJ}$}
+ \end{cases}\end{aligned}
+ :label: eqvdwforcesexpl
+
+Forces: Coulomb interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. math:: \begin{aligned}
+ \mathbf{F}_{ij}^{Q}(\mathbf{r})=\begin{cases}
+ \frac{q_{i}q_{j}}{4{\pi}{\varepsilon_0}{\varepsilon_r}r^{2}}\frac{\mathbf{r}}{r}, & \mbox{if } \mbox{ $r \geq r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{d\mathbf{F}_{ij}^{Q}}{dr}_{r=r_{scQ}}r + \mathbf{F}_{ij}^{Q}(r_{scQ}), & \mbox{if } \mbox{ $r<r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{d\mathbf{F}_{ij}^{Q}}{dr}_{r=r_{cutoffQ}}r + \mathbf{F}_{ij}^{Q}(r_{cutoffQ}), & \mbox{if } \mbox{ $r < r^{scQ} \geq r_{cutoffQ}$}
+ \end{cases}\end{aligned}
+ :label: eqqforces
+
+where the switching point :math:`r^{sc}` between the soft and hard-core electrostatic forces is
+:math:`r_{scQ} = \alpha_Q(1+|q_iq_j|)\lambda^{\frac{1}{6}}` for state A, and
+:math:`r_{scQ} = \alpha_Q(1+|q_iq_j|)(1-\lambda)^{\frac{1}{6}}` for state B.
+The :math:`\lambda` dependence of the linearization point for both van der Waals and Coulombic interactions is of the same power :math:`1/6`.
+
+Explicit expression:
+
+.. math:: \begin{aligned}
+ \mathbf{F}_{Q}(\mathbf{r})=\begin{cases}
+ \frac{q_iq_j}{4{\pi}{\varepsilon_0}{\varepsilon_r}r^{2}}\frac{\mathbf{r}}{r}, & \mbox{if } \mbox{ $r \geq r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{1}{4{\pi}{\varepsilon_0}{\varepsilon_r}}\big( -\frac{2q_{i}q_{j}}{r_{sc}^3}\mathbf{r} + \frac{3q_iq_j}{r_{sc}^2} \big), & \mbox{if } \mbox{ $r<r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{1}{4{\pi}{\varepsilon_0}{\varepsilon_r}}\big( -\frac{2q_{i}q_{j}}{r_{cutoffQ}^3}\mathbf{r} + \frac{3q_iq_j}{r_{cutoffQ}^2} \big), & \mbox{if } \mbox{ $r < r_{scQ} \geq r_{cutoffQ}$} \end{cases}\end{aligned}
+ :label: eqqforcesexpl
+
+Energies: van der Waals interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Explicition definition of energies:
+
+.. math:: \begin{aligned}
+ V_{LJ}(r)=\begin{cases}
+ \frac{C^{(12)}}{r^{12}} - \frac{C^{(6)}}{r^6}, & \mbox{if } \mbox{ $r \geq r_{scLJ}$}
+ \\
+ \left(\frac{78C^{(12)}}{r_{scLJ}^{14}} - \frac{21C^{(6)}}{r_{scLJ}^{8}}\right)r^2 - \left(\frac{168C^{(12)}}{r_{scLJ}^{13}} - \frac{48C^{(12)}}{r_{scLJ}^{7}}\right)r
+ + \frac{91C^{(12)}}{r_{scLJ}^{12}} - \frac{28C^{(6)}}{r_{scLJ}^{6}}, & \mbox{if } \mbox{ $r<r_{scLJ}$}
+ \end{cases}\end{aligned}
+ :label: eqvdwener
+
+Energies: Coulomb interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. math:: \begin{aligned}
+ V_{Q}(r)=\begin{cases}
+ \frac{q_{i}q_{j}}{4{\pi}{\varepsilon_0}{\varepsilon_r}r}, & \mbox{if } \mbox{ $r \geq r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{q_{i}q_{j}}{r_{scQ}^3}r^2 - \frac{3q_iq_j}{r_{scQ}^2}r + \frac{3q_iq_j}{r_{scQ}}, & \mbox{if } \mbox{ $r<r_{scQ} < r_{cutoffQ}$}
+ \\
+ \frac{q_{i}q_{j}}{r_{cutoffQ}^3}r^2 - \frac{3q_iq_j}{r_{cutoffQ}^2}r + \frac{3q_iq_j}{r_{cutoffQ}}, & \mbox{if } \mbox{ $r < r_{scQ} \geq r_{cutoffQ}$}
+ \end{cases}\end{aligned}
+ :label: eqqener
+
+:math:`\partial H / \partial \lambda`: van der Waals interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Here we provide the explicit expressions of :math:`\partial H/ \partial \lambda` for Lennard-Jones potential, when :math:`r<r_{scLJ}`.
+For simplicity, in the expression below we use the notation :math:`r_{scLJ_A}=r_{scA}` and :math:`r_{scLJ_B}=r_{scB}`.
+
+.. math:: \begin{aligned}
+ \frac{\partial{H}}{\partial{\lambda}} &= V_{LJ}^B(r) - V_{LJ}^A(r) + (1-\lambda)\frac{\partial{V_{LJ}^A(r)}}{\partial{\lambda}} + \lambda\frac{\partial{V_{LJ}^B(r)}}{\partial{\lambda}} \\
+ & = \left(\frac{78C^{(12)}_B}{r_{scB}^{14}} - \frac{21C^{(6)}_B}{r_{scB}^{8}}\right)r^2 - \left(\frac{168C^{(12)}_B}{r_{scB}^{13}} - \frac{48C^{(12)}_B}{r_{scB}^{7}}\right)r
+ + \frac{91C^{(12)}_B}{r_{scB}^{12}} - \frac{28C^{(6)}_B}{r_{scB}^{6}} \\
+ & - \left[\left(\frac{78C^{(12)}_A}{r_{scA}^{14}} - \frac{21C^{(6)}_A}{r_{scA}^{8}}\right)r^2 - \left(\frac{168C^{(12)}_A}{r_{scA}^{13}} - \frac{48C^{(12)}_A}{r_{scA}^{7}}\right)r
+ + \frac{91C^{(12)}_A}{r_{scA}^{12}} - \frac{28C^{(6)}_A}{r_{scA}^{6}} \right]\\
+ & + \frac{14(\lambda-1)}{\lambda}\left[\left(\frac{13C^{(12)}_A}{r_{scA}^{14}} - \frac{2C^{(6)}_A}{r_{scA}^{8}}\right)r^2
+ - \left(\frac{26C^{(12)}_A}{r_{scA}^{13}} - \frac{4C^{(6)}_A}{r_{scA}^{7}}\right)r
+ + \frac{13C^{(12)}_A}{r_{scA}^{12}} - \frac{2C^{(6)}_A}{r_{scA}^{6}}\right] \\
+ & + \frac{14\lambda}{1-\lambda}\left[\left(\frac{13C^{(12)}_B}{r_{scB}^{14}} - \frac{2C^{(6)}_B}{r_{scB}^{8}}\right)r^2
+ - \left(\frac{26C^{(12)}_B}{r_{scB}^{13}} - \frac{4C^{(6)}_B}{r_{scB}^{7}}\right)r
+ + \frac{13C^{(12)}_B}{r_{scB}^{12}} - \frac{2C^{(6)}_B}{r_{scB}^{6}}\right] \end{aligned}
+ :label: eqvdwdhdl
+
+:math:`\partial H/ \partial \lambda` for Lennard-Jones potential, when :math:`r \geq r_{scLJ}` is calculated as a standard hard-core
+contribution to :math:`\partial H/ \partial \lambda`: :math:`\frac{\partial{H}}{\partial{\lambda}} = V_{LJ}^B(r) - V_{LJ}^A(r)`.
+
+:math:`\partial H/ \partial \lambda` for Coulomb interactions
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+Here we provide the explicit expressions of :math:`\partial H/ \partial \lambda` for Coulomb potential, when :math:`r<r_{scQ}<r_{cutoffQ}`.
+For simplicity, in the expression below we use the notation :math:`r_{scQ_A}=r_{scA}` and :math:`r_{scQ_B}=r_{scB}`.
+
+.. math:: \begin{aligned}
+ \frac{\partial{H}}{\partial{\lambda}} &= V_Q^B(r) - V_Q^A(r) + (1-\lambda)\frac{\partial{V_Q^A(r)}}{\partial{\lambda}} + \lambda\frac{\partial{V_Q^B(r)}}{\partial{\lambda}} \\
+ & = \frac{q_{i}^Bq_{j}^B}{r_{scB}^3}r^2 - \frac{3q_i^Bq_j^B}{r_{scB}^2}r + \frac{3q^B_iq_j^B}{r_{scB}} \\
+ & - \left[\frac{q_{i}^Aq_{j}^A}{r_{scA}^3}r^2 - \frac{3q_i^Aq_j^A}{r_{scA}^2}r + \frac{3q^A_iq_j^A}{r_{scA}}\right] \\
+ & + \frac{\lambda-1}{2\lambda}\left[\frac{q_i^Aq_j^A}{r_{scA}^3}r^2 - \frac{2q_i^Aq_j^A}{r_{scA}^2}r + \frac{q_i^Aq_j^A}{r_{scA}}\right] \\
+ & + \frac{\lambda}{2(1-\lambda)}\left[\frac{q_i^Bq_j^B}{r_{scB}^3}r^2 - \frac{2q_i^Bq_j^B}{r_{scB}^2}r + \frac{q_i^Bq_j^B}{r_{scB}}\right] \end{aligned}
+ :label: eqqdhdl
+
+:math:`\partial H/ \partial \lambda` for Coulomb potential, when :math:`r < r_{scQ} \geq r_{cutoffQ}` is calculated using the same expression above
+by setting :math:`r_{scA}=r_{cutoffQ}` and :math:`r_{scB}=r_{cutoffQ}`.
+
+:math:`\partial H/ \partial \lambda` for Coulomb potential, when :math:`r \geq r_{scQ} < r_{cutoffQ}` is calculated as a standard hard-core
+contribution to :math:`\partial H/ \partial \lambda`: :math:`\frac{\partial{H}}{\partial{\lambda}} = V_{Q}^B(r) - V_{Q}^A(r)`.
+
+
+
--- /dev/null
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+" />
+ </g>
+ </g>
+</svg>
:sup:`189` Laino T., Mohamed F., Laio A. and Parrinello M.,
"An Efficient Real Space Multigrid QM/MM Electrostatic Coupling", *J. Chem. Theory Comput.*, **1**, 1176 (2005).
+.. raw:: html
+
+ </div>
+
+.. raw:: html
+
+ <div id="ref-Gapsys2012">
+
+.. _refGapsys2012:
+
+:sup:`185` V. Gapsys, D. Seeliger, and B.L. de Groot,
+"New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations", *J. Chem. Theor. Comput.*, **8** 2373-2382 (2012).
+
.. raw:: html
</div>
tpxv_MTS, /**< Added multiple time stepping */
tpxv_RemovedConstantAcceleration, /**< Removed support for constant acceleration NEMD. */
tpxv_TransformationPullCoord, /**< Support for transformation pull coordinates */
+ tpxv_SoftcoreGapsys, /**< Added gapsys softcore function */
tpxv_Count /**< the total number of tpxv versions */
};
{
fepvals->edHdLPrintEnergy = FreeEnergyPrintEnergy::No;
}
+ if (file_version >= tpxv_SoftcoreGapsys)
+ {
+ serializer->doInt(reinterpret_cast<int*>(&fepvals->softcoreFunction));
+ }
+ else
+ {
+ fepvals->softcoreFunction = SoftcoreType::Beutler;
+ }
/* handle lambda_neighbors */
if ((file_version >= 83 && file_version < 90) || file_version >= 92)
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/arrayref.h"
+#include "nb_softcore.h"
//! Scalar (non-SIMD) data types.
struct ScalarDataTypes
//! Templated free-energy non-bonded kernel
-template<typename DataTypes, bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch, bool computeForces>
+template<typename DataTypes, SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch, bool computeForce>
static void nb_free_energy_kernel(const t_nblist& nlist,
const gmx::ArrayRefWithPadding<const gmx::RVec>& coords,
const int ntype,
icoul = NbkernelElecType::None;
}
- real rcutoff_max2 = std::max(ic.rcoulomb, ic.rvdw);
- rcutoff_max2 = rcutoff_max2 * rcutoff_max2;
+ real rcutoff_max2 = std::max(ic.rcoulomb, ic.rvdw);
+ rcutoff_max2 = rcutoff_max2 * rcutoff_max2;
+ const real gmx_unused rCutoffCoul = ic.rcoulomb;
real gmx_unused sh_ewald = 0;
if constexpr (elecInteractionTypeIsEwald || vdwInteractionTypeIsEwald)
{
preloadLjPmeC6Grid[i][s] = 0;
}
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler
+ || softcoreType == SoftcoreType::Gapsys)
{
const real c6 = nbfp[2 * typeIndices[i][s]];
const real c12 = nbfp[2 * typeIndices[i][s] + 1];
}
}
}
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler
+ || softcoreType == SoftcoreType::Gapsys)
{
/* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
const real c12A = nbfp[2 * typeIndices[STATE_A][s] + 1];
}
else
{
- preloadAlphaVdwEff[s] = alpha_vdw;
- preloadAlphaCoulEff[s] = alpha_coul;
+ if constexpr (softcoreType == SoftcoreType::Beutler)
+ {
+ preloadAlphaVdwEff[s] = alpha_vdw;
+ preloadAlphaCoulEff[s] = alpha_coul;
+ }
+ else if constexpr (softcoreType == SoftcoreType::Gapsys)
+ {
+ preloadAlphaVdwEff[s] = alpha_vdw;
+ preloadAlphaCoulEff[s] = gmx::sixthroot(sigma6_def);
+ }
}
}
}
gmx::gatherLoadTranspose<2>(nbfp.data(), typeIndices[i], &c6[i], &c12[i]);
qq[i] = gmx::load<RealType>(preloadQq[i]);
ljPmeC6Grid[i] = gmx::load<RealType>(preloadLjPmeC6Grid[i]);
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler || softcoreType == SoftcoreType::Gapsys)
{
sigma6[i] = gmx::load<RealType>(preloadSigma6[i]);
}
}
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler || softcoreType == SoftcoreType::Gapsys)
{
alphaVdwEff = gmx::load<RealType>(preloadAlphaVdwEff);
alphaCoulEff = gmx::load<RealType>(preloadAlphaCoulEff);
r = rSq * rInv;
RealType gmx_unused rp, rpm2;
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler)
{
rpm2 = rSq * rSq; /* r4 */
rp = rpm2 * rSq; /* r6 */
&& bPairIncluded && withinCutoffMask);
if (gmx::anyTrue(nonZeroState))
{
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler)
{
RealType divisor = (alphaCoulEff * lFacCoul[i] * sigma6[i] + rp);
rPInvC = gmx::inv(divisor);
{
fScalC[i] = ewaldScalarForce(qq[i], rInvC);
}
+
+ if constexpr (softcoreType == SoftcoreType::Gapsys)
+ {
+ ewaldQuadraticPotential(qq[i],
+ facel,
+ rC,
+ rCutoffCoul,
+ LFC[i],
+ DLF[i],
+ alphaCoulEff,
+ sh_ewald,
+ &fScalC[i],
+ &vCoul[i],
+ &dvdlCoul,
+ computeElecInteraction);
+ }
}
else
{
{
fScalC[i] = reactionFieldScalarForce(qq[i], rInvC, rC, krf, two);
}
+
+ if constexpr (softcoreType == SoftcoreType::Gapsys)
+ {
+ reactionFieldQuadraticPotential(qq[i],
+ facel,
+ rC,
+ rCutoffCoul,
+ LFC[i],
+ DLF[i],
+ alphaCoulEff,
+ krf,
+ crf,
+ &fScalC[i],
+ &vCoul[i],
+ &dvdlCoul,
+ computeElecInteraction);
+ }
}
vCoul[i] = gmx::selectByMask(vCoul[i], computeElecInteraction);
if (gmx::anyTrue(computeVdwInteraction))
{
RealType rInv6;
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler)
{
rInv6 = rPInvV;
}
fScalV[i] = lennardJonesScalarForce(vVdw6, vVdw12);
}
+ if constexpr (softcoreType == SoftcoreType::Gapsys)
+ {
+ lennardJonesQuadraticPotential(c6[i],
+ c12[i],
+ r,
+ rSq,
+ LFV[i],
+ DLF[i],
+ sigma6[i],
+ alphaVdwEff,
+ repulsionShift,
+ dispersionShift,
+ &fScalV[i],
+ &vVdw[i],
+ &dvdlVdw,
+ computeVdwInteraction);
+ }
+
if constexpr (vdwInteractionTypeIsEwald)
{
/* Subtract the grid potential at the cut-off */
fScal = fScal + LFV[i] * fScalV[i] * rpm2;
}
- if constexpr (useSoftCore)
+ if constexpr (softcoreType == SoftcoreType::Beutler)
{
dvdlCoul = dvdlCoul + vCoul[i] * DLF[i]
+ LFC[i] * alphaCoulEff * dlFacCoul[i] * fScalC[i] * sigma6[i];
gmx::ArrayRef<real> threadVv,
gmx::ArrayRef<real> threadDvdl);
-template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch, bool computeForces>
+template<SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch, bool computeForces>
static KernelFunction dispatchKernelOnUseSimd(const bool useSimd)
{
if (useSimd)
{
#if GMX_SIMD_HAVE_REAL && GMX_SIMD_HAVE_INT32_ARITHMETICS && GMX_USE_SIMD_KERNELS
- return (nb_free_energy_kernel<SimdDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces>);
+ return (nb_free_energy_kernel<SimdDataTypes, softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces>);
#else
- return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces>);
+ return (nb_free_energy_kernel<ScalarDataTypes, softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch computeForces>);
#endif
}
else
{
- return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces>);
+ return (nb_free_energy_kernel<ScalarDataTypes, softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces>);
}
}
-template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch>
+template<SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald, bool vdwModifierIsPotSwitch>
static KernelFunction dispatchKernelOnComputeForces(const bool computeForces, const bool useSimd)
{
if (computeForces)
{
- return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, true>(
+ return (dispatchKernelOnUseSimd<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, true>(
useSimd));
}
else
{
- return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, false>(
+ return (dispatchKernelOnUseSimd<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, false>(
useSimd));
}
}
-template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald>
+template<SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald, bool elecInteractionTypeIsEwald>
static KernelFunction dispatchKernelOnVdwModifier(const bool vdwModifierIsPotSwitch,
const bool computeForces,
const bool useSimd)
{
if (vdwModifierIsPotSwitch)
{
- return (dispatchKernelOnComputeForces<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, true>(
+ return (dispatchKernelOnComputeForces<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, true>(
computeForces, useSimd));
}
else
{
- return (dispatchKernelOnComputeForces<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, false>(
+ return (dispatchKernelOnComputeForces<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, false>(
computeForces, useSimd));
}
}
-template<bool useSoftCore, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald>
+template<SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer, bool vdwInteractionTypeIsEwald>
static KernelFunction dispatchKernelOnElecInteractionType(const bool elecInteractionTypeIsEwald,
const bool vdwModifierIsPotSwitch,
const bool computeForces,
{
if (elecInteractionTypeIsEwald)
{
- return (dispatchKernelOnVdwModifier<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, true>(
+ return (dispatchKernelOnVdwModifier<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, true>(
vdwModifierIsPotSwitch, computeForces, useSimd));
}
else
{
- return (dispatchKernelOnVdwModifier<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, false>(
+ return (dispatchKernelOnVdwModifier<softcoreType, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, false>(
vdwModifierIsPotSwitch, computeForces, useSimd));
}
}
-template<bool useSoftCore, bool scLambdasOrAlphasDiffer>
+template<SoftcoreType softcoreType, bool scLambdasOrAlphasDiffer>
static KernelFunction dispatchKernelOnVdwInteractionType(const bool vdwInteractionTypeIsEwald,
const bool elecInteractionTypeIsEwald,
const bool vdwModifierIsPotSwitch,
{
if (vdwInteractionTypeIsEwald)
{
- return (dispatchKernelOnElecInteractionType<useSoftCore, scLambdasOrAlphasDiffer, true>(
+ return (dispatchKernelOnElecInteractionType<softcoreType, scLambdasOrAlphasDiffer, true>(
elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces, useSimd));
}
else
{
- return (dispatchKernelOnElecInteractionType<useSoftCore, scLambdasOrAlphasDiffer, false>(
+ return (dispatchKernelOnElecInteractionType<softcoreType, scLambdasOrAlphasDiffer, false>(
elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces, useSimd));
}
}
-template<bool useSoftCore>
+template<SoftcoreType softcoreType>
static KernelFunction dispatchKernelOnScLambdasOrAlphasDifference(const bool scLambdasOrAlphasDiffer,
const bool vdwInteractionTypeIsEwald,
const bool elecInteractionTypeIsEwald,
{
if (scLambdasOrAlphasDiffer)
{
- return (dispatchKernelOnVdwInteractionType<useSoftCore, true>(
+ return (dispatchKernelOnVdwInteractionType<softcoreType, true>(
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces, useSimd));
}
else
{
- return (dispatchKernelOnVdwInteractionType<useSoftCore, false>(
+ return (dispatchKernelOnVdwInteractionType<softcoreType, false>(
vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, computeForces, useSimd));
}
}
const bool useSimd,
const interaction_const_t& ic)
{
- if (ic.softCoreParameters->alphaCoulomb == 0 && ic.softCoreParameters->alphaVdw == 0)
+ if ((ic.softCoreParameters->alphaCoulomb == 0 && ic.softCoreParameters->alphaVdw == 0)
+ || ic.softCoreParameters->softcoreType == SoftcoreType::None)
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<false>(scLambdasOrAlphasDiffer,
- vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch,
- computeForces,
- useSimd));
+ return (dispatchKernelOnScLambdasOrAlphasDifference<SoftcoreType::None>(scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ computeForces,
+ useSimd));
}
else
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<true>(scLambdasOrAlphasDiffer,
- vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch,
- computeForces,
- useSimd));
+ if (ic.softCoreParameters->softcoreType == SoftcoreType::Beutler)
+ {
+ return (dispatchKernelOnScLambdasOrAlphasDifference<SoftcoreType::Beutler>(
+ scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ computeForces,
+ useSimd));
+ }
+ else
+ {
+ return (dispatchKernelOnScLambdasOrAlphasDifference<SoftcoreType::Gapsys>(
+ scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ computeForces,
+ useSimd));
+ }
}
}
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2012,2013,2014,2016,2017 by the GROMACS development team.
+ * 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+#ifndef GMX_GMXLIB_NONBONDED_SOFTCORE_H
+#define GMX_GMXLIB_NONBONDED_SOFTCORE_H
+
+#include "config.h"
+
+#include "gromacs/math/functions.h"
+#include "gromacs/simd/simd.h"
+#include "gromacs/simd/simd_math.h"
+
+/* linearized electrostatics */
+template<class RealType, class BoolType>
+static inline void quadraticApproximationCoulomb(const RealType qq,
+ const RealType rInvQ,
+ const RealType r,
+ const real lambdaFac,
+ const real dLambdaFac,
+ RealType* force,
+ RealType* potential,
+ RealType* dvdl,
+ BoolType dvdlMask)
+{
+ RealType constFac = qq * rInvQ;
+ RealType linFac = constFac * r * rInvQ;
+ RealType quadrFac = linFac * r * rInvQ;
+
+ /* Computing Coulomb force and potential energy */
+ *force = -2. * quadrFac + 3. * linFac;
+
+ *potential = quadrFac - 3. * (linFac - constFac);
+
+ RealType lambdaFacRevInv = gmx::maskzInv(1.0 - lambdaFac, dvdlMask);
+ *dvdl = dLambdaFac * 0.5 * (lambdaFac * lambdaFacRevInv) * (quadrFac - 2. * linFac + constFac);
+}
+
+/* reaction-field linearized electrostatics */
+template<class RealType, class BoolType>
+static inline void reactionFieldQuadraticPotential(const RealType qq,
+ const real facel,
+ const RealType r,
+ const real rCutoff,
+ const real lambdaFac,
+ const real dLambdaFac,
+ const RealType alphaEff,
+ const real krf,
+ const real potentialShift,
+ RealType* force,
+ RealType* potential,
+ RealType* dvdl,
+ BoolType mask)
+{
+ /* check if we have to use the hardcore values */
+ BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff);
+ if (gmx::anyTrue(computeValues))
+ {
+ RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues);
+
+ RealType rQ = gmx::cbrt(lambdaFacRev);
+ rQ = gmx::sqrt(rQ) * (1.0 + gmx::abs(qq / facel));
+ rQ = rQ * alphaEff;
+
+ // ensure that the linearization point doesn't go beyond rCutoff
+ BoolType beyondCutoff = rCutoff < rQ;
+ BoolType withinCutoff = rQ <= rCutoff;
+ if (gmx::anyTrue(beyondCutoff))
+ {
+ rQ = gmx::blend(rQ, rCutoff, beyondCutoff);
+ }
+
+ computeValues = computeValues && (r < rQ);
+ if (gmx::anyTrue(computeValues))
+ {
+ RealType rInvQ = gmx::maskzInv(rQ, computeValues);
+
+ // Compute quadratic force, potential and dvdl
+ RealType forceQuad(0);
+ RealType potentialQuad(0);
+ RealType dvdlQuad(0);
+ quadraticApproximationCoulomb(
+ qq, rInvQ, r, lambdaFac, dLambdaFac, &forceQuad, &potentialQuad, &dvdlQuad, computeValues);
+
+ // rf modification
+ forceQuad = forceQuad - qq * 2.0 * krf * r * r;
+ potentialQuad = potentialQuad + qq * (krf * r * r - potentialShift);
+
+ // update
+ *force = gmx::blend(*force, forceQuad, computeValues);
+ *potential = gmx::blend(*potential, potentialQuad, computeValues);
+ *dvdl = *dvdl + gmx::selectByMask(dvdlQuad, computeValues && withinCutoff);
+ }
+ }
+}
+
+/* ewald linearized electrostatics */
+template<class RealType, class BoolType>
+static inline void ewaldQuadraticPotential(const RealType qq,
+ const real facel,
+ const RealType r,
+ const real rCutoff,
+ const real lambdaFac,
+ const real dLambdaFac,
+ const RealType alphaEff,
+ const real potentialShift,
+ RealType* force,
+ RealType* potential,
+ RealType* dvdl,
+ BoolType mask)
+{
+
+ /* check if we have to use the hardcore values */
+ BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff);
+ if (gmx::anyTrue(computeValues))
+ {
+ RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues);
+
+ RealType rQ = gmx::cbrt(lambdaFacRev);
+ rQ = gmx::sqrt(rQ) * (1.0 + gmx::abs(qq / facel));
+ rQ = rQ * alphaEff;
+
+ // ensure that the linearization point doesn't go beyond rCutoff
+ BoolType beyondCutoff = rCutoff < rQ;
+ BoolType withinCutoff = rQ <= rCutoff;
+ if (gmx::anyTrue(beyondCutoff))
+ {
+ rQ = gmx::blend(rQ, rCutoff, beyondCutoff);
+ }
+
+ computeValues = computeValues && (r < rQ);
+ if (gmx::anyTrue(computeValues))
+ {
+ RealType rInvQ = gmx::maskzInv(rQ, computeValues);
+
+ // Compute quadratic force, potential and dvdl
+ RealType forceQuad(0);
+ RealType potentialQuad(0);
+ RealType dvdlQuad(0);
+ quadraticApproximationCoulomb(
+ qq, rInvQ, r, lambdaFac, dLambdaFac, &forceQuad, &potentialQuad, &dvdlQuad, computeValues);
+
+ // ewald modification
+ potentialQuad = potentialQuad - qq * potentialShift;
+
+ // update
+ *force = gmx::blend(*force, forceQuad, computeValues);
+ *potential = gmx::blend(*potential, potentialQuad, computeValues);
+ *dvdl = *dvdl + gmx::selectByMask(dvdlQuad, computeValues && withinCutoff);
+ }
+ }
+}
+
+/* cutoff LJ with quadratic appximation of lj-potential */
+template<class RealType, class BoolType>
+static inline void lennardJonesQuadraticPotential(const RealType c6,
+ const RealType c12,
+ const RealType r,
+ const RealType rsq,
+ const real lambdaFac,
+ const real dLambdaFac,
+ const RealType sigma6,
+ const RealType alphaEff,
+ const real repulsionShift,
+ const real dispersionShift,
+ RealType* force,
+ RealType* potential,
+ RealType* dvdl,
+ BoolType mask)
+{
+ constexpr real c_twentySixSeventh = 26.0 / 7.0;
+ constexpr real c_oneSixth = 1.0 / 6.0;
+ constexpr real c_oneTwelth = 1.0 / 12.0;
+
+ /* check if we have to use the hardcore values */
+ BoolType computeValues = mask && (lambdaFac < 1 && 0 < alphaEff);
+ if (gmx::anyTrue(computeValues))
+ {
+ RealType lambdaFacRev = gmx::selectByMask(1.0 - lambdaFac, computeValues);
+ RealType lambdaFacRevInv = gmx::maskzInv(1.0 - lambdaFac, computeValues);
+
+ RealType rQ = gmx::cbrt(c_twentySixSeventh * sigma6 * lambdaFacRev);
+ rQ = gmx::sqrt(rQ);
+ rQ = rQ * alphaEff;
+
+ computeValues = (computeValues && r < rQ);
+ if (gmx::anyTrue(computeValues))
+ {
+ /* scaled values for c6 and c12 */
+ RealType c6s, c12s;
+ c6s = c_oneSixth * c6;
+ c12s = c_oneTwelth * c12;
+ /* Temporary variables for inverted values */
+ RealType rInvQ = gmx::maskzInv(rQ, computeValues);
+ RealType rInv14C, rInv13C, rInv12C;
+ RealType rInv8C, rInv7C, rInv6C;
+ rInv6C = rInvQ * rInvQ * rInvQ;
+ rInv6C = rInv6C * rInv6C;
+ rInv7C = rInv6C * rInvQ;
+ rInv8C = rInv7C * rInvQ;
+ rInv14C = c12s * rInv7C * rInv7C * rsq;
+ rInv13C = c12s * rInv7C * rInv6C * r;
+ rInv12C = c12s * rInv6C * rInv6C;
+ rInv8C = rInv8C * c6s * rsq;
+ rInv7C = rInv7C * c6s * r;
+ rInv6C = rInv6C * c6s;
+
+ /* Temporary variables for A and B */
+ RealType quadrFac, linearFac, constFac;
+ quadrFac = 156. * rInv14C - 42. * rInv8C;
+ linearFac = 168. * rInv13C - 48. * rInv7C;
+ constFac = 91. * rInv12C - 28. * rInv6C;
+
+ /* Computing LJ force and potential energy */
+ RealType forceQuad = -quadrFac + linearFac;
+ RealType potentialQuad = 0.5 * quadrFac - linearFac + constFac;
+ RealType dvdlQuad = dLambdaFac * 28. * (lambdaFac * lambdaFacRevInv)
+ * ((6.5 * rInv14C - rInv8C) - (13. * rInv13C - 2. * rInv7C)
+ + (6.5 * rInv12C - rInv6C));
+
+ *potential = *potential
+ + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)),
+ computeValues);
+ *force = gmx::blend(*force, forceQuad, computeValues);
+ *potential = gmx::blend(*potential, potentialQuad, computeValues);
+ *dvdl = *dvdl + gmx::selectByMask(dvdlQuad, computeValues);
+ }
+ }
+}
+
+#endif
public:
ForcerecHelper()
{
- fepVals_.sc_alpha = 0.3;
- fepVals_.sc_power = 1;
- fepVals_.sc_r_power = 6.0;
- fepVals_.sc_sigma = 0.3;
- fepVals_.sc_sigma_min = 0.3;
- fepVals_.bScCoul = true;
+ fepVals_.sc_alpha = 0.3;
+ fepVals_.sc_power = 1;
+ fepVals_.sc_r_power = 6.0;
+ fepVals_.sc_sigma = 0.3;
+ fepVals_.sc_sigma_min = 0.3;
+ fepVals_.bScCoul = true;
+ fepVals_.softcoreFunction = SoftcoreType::Beutler;
}
//! initialize data structure to construct forcerec
void setSoftcoreAlpha(const real scAlpha) { fepVals_.sc_alpha = scAlpha; }
void setSoftcoreCoulomb(const bool scCoulomb) { fepVals_.bScCoul = scCoulomb; }
+ void setSoftcoreType(const SoftcoreType softcoreType)
+ {
+ fepVals_.softcoreFunction = softcoreType;
+ }
+
//! get forcerec data as wanted by the nonbonded kernel
void getForcerec(t_forcerec* fr)
};
class NonbondedFepTest :
- public ::testing::TestWithParam<std::tuple<ListInput, PaddedVector<RVec>, real, real, bool>>
+ public ::testing::TestWithParam<std::tuple<SoftcoreType, ListInput, PaddedVector<RVec>, real, real, bool>>
{
protected:
PaddedVector<RVec> x_;
real lambda_;
real softcoreAlpha_;
bool softcoreCoulomb_;
+ SoftcoreType softcoreType_;
TestReferenceData refData_;
TestReferenceChecker checker_;
NonbondedFepTest() : checker_(refData_.rootChecker())
{
- input_ = std::get<0>(GetParam());
- x_ = std::get<1>(GetParam());
- lambda_ = std::get<2>(GetParam());
- softcoreAlpha_ = std::get<3>(GetParam());
- softcoreCoulomb_ = std::get<4>(GetParam());
+ softcoreType_ = std::get<0>(GetParam());
+ input_ = std::get<1>(GetParam());
+ x_ = std::get<2>(GetParam());
+ lambda_ = std::get<3>(GetParam());
+ softcoreAlpha_ = std::get<4>(GetParam());
+ softcoreCoulomb_ = std::get<5>(GetParam());
// Note that the reference data for Ewald type interactions has been generated
// with accurate analytical approximations for the long-range corrections.
{
input_.frHelper.setSoftcoreAlpha(softcoreAlpha_);
input_.frHelper.setSoftcoreCoulomb(softcoreCoulomb_);
+ input_.frHelper.setSoftcoreType(softcoreType_);
// get forcerec and interaction_const
t_forcerec fr;
std::vector<real> c_fepLambdas = { 0.0, 0.5, 1.0 };
std::vector<real> c_softcoreAlphas = { 0.0, 0.3 };
std::vector<bool> c_softcoreCoulomb = { true, false };
+std::vector<SoftcoreType> c_softcoreType = { SoftcoreType::Beutler, SoftcoreType::Gapsys, SoftcoreType::None };
//! Coordinates for testing
std::vector<PaddedVector<RVec>> c_coordinates = {
INSTANTIATE_TEST_SUITE_P(NBInteraction,
NonbondedFepTest,
- ::testing::Combine(::testing::ValuesIn(c_interaction),
+ ::testing::Combine(::testing::ValuesIn(c_softcoreType),
+ ::testing::ValuesIn(c_interaction),
::testing::ValuesIn(c_coordinates),
::testing::ValuesIn(c_fepLambdas),
::testing::ValuesIn(c_softcoreAlphas),
--- /dev/null
+<?xml version="1.0"?>
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+ <Real Name="Y">-187.39135098708019</Real>
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+ </Shift-Forces>
+</ReferenceData>
--- /dev/null
+<?xml version="1.0"?>
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <Real Name="EVdw ">11.244864181870648</Real>
+ <Real Name="ECoul ">-91.43161122279804</Real>
+ <Real Name="dVdlCoul ">60.44738282828024</Real>
+ <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">4</Int>
+ <Vector>
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-40.828136036689216</Real>
+ <Real Name="Y">-61.242204055033739</Real>
+ <Real Name="Z">-81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">40.828136036689173</Real>
+ <Real Name="Y">61.242204055033781</Real>
+ <Real Name="Z">81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">209.02699861275138</Real>
+ <Real Name="Y">313.54049791912661</Real>
+ <Real Name="Z">-418.05399722550226</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ </Shift-Forces>
+</ReferenceData>
--- /dev/null
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <Real Name="EVdw ">11.244864181870648</Real>
+ <Real Name="ECoul ">-91.43161122279804</Real>
+ <Real Name="dVdlCoul ">60.44738282828024</Real>
+ <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">4</Int>
+ <Vector>
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-40.828136036689216</Real>
+ <Real Name="Y">-61.242204055033739</Real>
+ <Real Name="Z">-81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">40.828136036689173</Real>
+ <Real Name="Y">61.242204055033781</Real>
+ <Real Name="Z">81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">209.02699861275138</Real>
+ <Real Name="Y">313.54049791912661</Real>
+ <Real Name="Z">-418.05399722550226</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ </Shift-Forces>
+</ReferenceData>
--- /dev/null
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <Real Name="EVdw ">11.244864181870648</Real>
+ <Real Name="ECoul ">-91.43161122279804</Real>
+ <Real Name="dVdlCoul ">60.44738282828024</Real>
+ <Real Name="dVdlVdw ">-7.1291612299081022</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">4</Int>
+ <Vector>
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-40.828136036689216</Real>
+ <Real Name="Y">-61.242204055033739</Real>
+ <Real Name="Z">-81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">40.828136036689173</Real>
+ <Real Name="Y">61.242204055033781</Real>
+ <Real Name="Z">81.656272073378346</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">209.02699861275138</Real>
+ <Real Name="Y">313.54049791912661</Real>
+ <Real Name="Z">-418.05399722550226</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">-209.02699861275136</Real>
+ <Real Name="Y">-313.54049791912666</Real>
+ <Real Name="Z">418.05399722550226</Real>
+ </Vector>
+ </Shift-Forces>
+</ReferenceData>
CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
}
}
+
+ if (fep->softcoreFunction == SoftcoreType::Gapsys)
+ {
+ if (fep->sc_alpha < 0.0)
+ {
+ sprintf(warn_buf,
+ "sc_alpha is equal %g but must be >= 0 when used with sc_function=gapsys.",
+ fep->sc_alpha);
+ warning_note(wi, warn_buf);
+ }
+
+ if ((fep->sc_sigma < 0.0) || (fep->sc_sigma >= 1.0))
+ {
+ sprintf(warn_buf,
+ "sc_sigma is equal %g but must be in [0,1) when used with "
+ "sc_function=gapsys.",
+ fep->sc_sigma);
+ warning_note(wi, warn_buf);
+ }
+ }
}
if ((ir->bSimTemp) || (ir->efep == FreeEnergyPerturbationType::Expanded))
fep->sc_r_power = get_ereal(&inp, "sc-r-power", 6.0, wi);
fep->sc_sigma = get_ereal(&inp, "sc-sigma", 0.3, wi);
fep->bScCoul = (getEnum<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
+ fep->softcoreFunction = getEnum<SoftcoreType>(&inp, "sc-function", wi);
fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi);
fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);
fep->separate_dhdl_file = getEnum<SeparateDhdlFile>(&inp, "separate-dhdl-file", wi);
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-function = beutler
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0
}
/*! \brief Compute the energy and force for a single pair interaction under FEP */
+template<SoftcoreType softcoreType>
static real free_energy_evaluate_single(real r2,
+ real rCoulCutoff,
const interaction_const_t::SoftCoreParameters& scParams,
real tabscale,
const real* vftab,
real qqB,
real c6B,
real c12B,
+ real facel,
const real LFC[2],
const real LFV[2],
const real DLF[2],
{
real rtab, eps, eps2, Y, F, Geps, Heps2, Fp, VV, FF, fscal;
real qq[2], c6[2], c12[2], sigma6[2], sigma_pow[2];
- real alpha_coul_eff, alpha_vdw_eff, dvdl_coul, dvdl_vdw;
+ real alpha_coul_eff, alpha_vdw_eff, dvdl_coul_sum, dvdl_vdw_sum;
real rpinv, r_coul, r_vdw, velecsum, vvdwsum;
real fscal_vdw[2], fscal_elec[2];
real velec[2], vvdw[2];
+ real dvdl_elec[2], dvdl_vdw[2];
+ real rQ, rLJ;
+ real scaleDvdlRCoul;
int i, ntab;
const real half = 0.5_real;
const real one = 1.0_real;
const real rpm2 = r2 * r2; /* r4 */
const real rp = rpm2 * r2; /* r6 */
+ const real r = sqrt(r2); /* r1 */
/* Loop over state A(0) and B(1) */
for (i = 0; i < 2; i++)
{
- if ((c6[i] > 0) && (c12[i] > 0))
+ if (softcoreType == SoftcoreType::Beutler || softcoreType == SoftcoreType::Gapsys)
{
- /* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively.
- * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
- */
- sigma6[i] = half * c12[i] / c6[i];
- if (sigma6[i] < scParams.sigma6Minimum) /* for disappearing coul and vdw with soft core at the same time */
+ if ((c6[i] > 0) && (c12[i] > 0))
{
- sigma6[i] = scParams.sigma6Minimum;
+ /* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively.
+ * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
+ */
+ sigma6[i] = half * c12[i] / c6[i];
+ if ((sigma6[i] < scParams.sigma6Minimum) && softcoreType == SoftcoreType::Beutler) /* for disappearing coul and vdw with soft core at the same time */
+ {
+ sigma6[i] = scParams.sigma6Minimum;
+ }
}
+ else
+ {
+ sigma6[i] = scParams.sigma6WithInvalidSigma;
+ }
+ sigma_pow[i] = sigma6[i];
}
- else
- {
- sigma6[i] = scParams.sigma6WithInvalidSigma;
- }
- sigma_pow[i] = sigma6[i];
}
- /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
- if ((c12[0] > 0) && (c12[1] > 0))
- {
- alpha_vdw_eff = 0;
- alpha_coul_eff = 0;
- }
- else
+ if (softcoreType == SoftcoreType::Beutler || softcoreType == SoftcoreType::Gapsys)
{
- alpha_vdw_eff = scParams.alphaVdw;
- alpha_coul_eff = scParams.alphaCoulomb;
+ /* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
+ if ((c12[0] > 0) && (c12[1] > 0))
+ {
+ alpha_vdw_eff = 0;
+ alpha_coul_eff = 0;
+ }
+ else
+ {
+ if (softcoreType == SoftcoreType::Beutler)
+ {
+ alpha_vdw_eff = scParams.alphaVdw;
+ alpha_coul_eff = scParams.alphaCoulomb;
+ }
+ else if (softcoreType == SoftcoreType::Gapsys)
+ {
+ alpha_vdw_eff = scParams.alphaVdw;
+ alpha_coul_eff = gmx::sixthroot(scParams.sigma6WithInvalidSigma);
+ }
+ }
}
/* Loop over A and B states again */
fscal_vdw[i] = 0;
velec[i] = 0;
vvdw[i] = 0;
+ dvdl_elec[i] = 0;
+ dvdl_vdw[i] = 0;
+ rQ = 0;
+ rLJ = 0;
/* Only spend time on A or B state if it is non-zero */
if ((qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0))
{
/* Coulomb */
- rpinv = one / (alpha_coul_eff * lfac_coul[i] * sigma_pow[i] + rp);
- r_coul = sixthRoot(rpinv);
-
- /* Electrostatics table lookup data */
- rtab = r_coul * tabscale;
- ntab = static_cast<int>(rtab);
- eps = rtab - ntab;
- eps2 = eps * eps;
- ntab = static_cast<int>(tableStride * ntab);
- /* Electrostatics */
- Y = vftab[ntab];
- F = vftab[ntab + 1];
- Geps = eps * vftab[ntab + 2];
- Heps2 = eps2 * vftab[ntab + 3];
- Fp = F + Geps + Heps2;
- VV = Y + eps * Fp;
- FF = Fp + Geps + two * Heps2;
- velec[i] = qq[i] * VV;
- fscal_elec[i] = -qq[i] * FF * r_coul * rpinv * tabscale;
+ if (softcoreType == SoftcoreType::Beutler)
+ {
+ rpinv = one / (alpha_coul_eff * lfac_coul[i] * sigma_pow[i] + rp);
+ r_coul = sixthRoot(rpinv);
+ }
+ else
+ {
+ rpinv = one / rp;
+ r_coul = r;
+ }
+
+ if (softcoreType == SoftcoreType::Gapsys)
+ {
+ rQ = gmx::sixthroot(1. - LFC[i]) * (1. + std::fabs(qq[i] / facel));
+ rQ *= alpha_coul_eff;
+ scaleDvdlRCoul = 1.0;
+ if (rQ > rCoulCutoff)
+ {
+ rQ = rCoulCutoff;
+ scaleDvdlRCoul = 0.0;
+ }
+ }
+
+ if ((softcoreType == SoftcoreType::Gapsys) && (r < rQ))
+ {
+ real rInvQ = 1.0 / rQ;
+ real constFac = qq[i] * rInvQ;
+ real linFac = constFac * r * rInvQ;
+ real quadrFac = linFac * r * rInvQ;
+
+ /* Computing Coulomb force and potential energy */
+ fscal_elec[i] = 2. * quadrFac - 3. * linFac;
+ fscal_elec[i] *= rpinv;
+
+ velec[i] = quadrFac - 3. * (linFac - constFac);
+
+ dvdl_elec[i] += scaleDvdlRCoul * DLF[i] * 0.5 * (LFC[i] / (1. - LFC[i]))
+ * (quadrFac - 2. * linFac + constFac);
+ }
+ else // Beutler, resp. hardcore
+ {
+ /* Electrostatics table lookup data */
+ rtab = r_coul * tabscale;
+ ntab = static_cast<int>(rtab);
+ eps = rtab - ntab;
+ eps2 = eps * eps;
+ ntab = static_cast<int>(tableStride * ntab);
+ /* Electrostatics */
+ Y = vftab[ntab];
+ F = vftab[ntab + 1];
+ Geps = eps * vftab[ntab + 2];
+ Heps2 = eps2 * vftab[ntab + 3];
+ Fp = F + Geps + Heps2;
+ VV = Y + eps * Fp;
+ FF = Fp + Geps + two * Heps2;
+ velec[i] = qq[i] * VV;
+ fscal_elec[i] = -qq[i] * FF * r_coul * rpinv * tabscale;
+ }
/* Vdw */
- rpinv = one / (alpha_vdw_eff * lfac_vdw[i] * sigma_pow[i] + rp);
- r_vdw = sixthRoot(rpinv);
- /* Vdw table lookup data */
- rtab = r_vdw * tabscale;
- ntab = static_cast<int>(rtab);
- eps = rtab - ntab;
- eps2 = eps * eps;
- ntab = 12 * ntab;
- /* Dispersion */
- Y = vftab[ntab + 4];
- F = vftab[ntab + 5];
- Geps = eps * vftab[ntab + 6];
- Heps2 = eps2 * vftab[ntab + 7];
- Fp = F + Geps + Heps2;
- VV = Y + eps * Fp;
- FF = Fp + Geps + two * Heps2;
- vvdw[i] = c6[i] * VV;
- fscal_vdw[i] = -c6[i] * FF;
-
- /* Repulsion */
- Y = vftab[ntab + 8];
- F = vftab[ntab + 9];
- Geps = eps * vftab[ntab + 10];
- Heps2 = eps2 * vftab[ntab + 11];
- Fp = F + Geps + Heps2;
- VV = Y + eps * Fp;
- FF = Fp + Geps + two * Heps2;
- vvdw[i] += c12[i] * VV;
- fscal_vdw[i] -= c12[i] * FF;
- fscal_vdw[i] *= r_vdw * rpinv * tabscale;
+ if (softcoreType == SoftcoreType::Beutler)
+ {
+ rpinv = one / (alpha_vdw_eff * lfac_vdw[i] * sigma_pow[i] + rp);
+ r_vdw = sixthRoot(rpinv);
+ }
+ else
+ {
+ rpinv = one / rp;
+ r_vdw = r;
+ }
+
+ if (softcoreType == SoftcoreType::Gapsys)
+ {
+ constexpr real c_twentySixSeventh = 26.0 / 7.0;
+
+ rLJ = gmx::sixthroot(c_twentySixSeventh * sigma6[i] * (1. - LFV[i]));
+ rLJ *= alpha_vdw_eff;
+ }
+
+ if ((softcoreType == SoftcoreType::Gapsys) && (r < rLJ))
+ {
+ // scaled values for c6 and c12
+ real c6s, c12s;
+ c6s = c6[i] / 6.0;
+ c12s = c12[i] / 12.0;
+
+ /* Temporary variables for inverted values */
+ real rInvLJ = 1.0 / rLJ;
+ real rInv14, rInv13, rInv12;
+ real rInv8, rInv7, rInv6;
+ rInv6 = rInvLJ * rInvLJ * rInvLJ;
+ rInv6 *= rInv6;
+ rInv7 = rInv6 * rInvLJ;
+ rInv8 = rInv7 * rInvLJ;
+ rInv14 = c12s * rInv7 * rInv7 * r2;
+ rInv13 = c12s * rInv7 * rInv6 * r;
+ rInv12 = c12s * rInv6 * rInv6;
+ rInv8 *= c6s * r2;
+ rInv7 *= c6s * r;
+ rInv6 *= c6s;
+
+ /* Temporary variables for A and B */
+ real quadrFac, linearFac, constFac;
+ quadrFac = 156. * rInv14 - 42. * rInv8;
+ linearFac = 168. * rInv13 - 48. * rInv7;
+ constFac = 91. * rInv12 - 28. * rInv6;
+
+ /* Computing LJ force and potential energy*/
+ fscal_vdw[i] = quadrFac - linearFac;
+ fscal_vdw[i] *= rpinv;
+
+ vvdw[i] = 0.5 * quadrFac - linearFac + constFac;
+
+ dvdl_vdw[i] += DLF[i] * 28. * (LFV[i] / (1. - LFV[i]))
+ * ((6.5 * rInv14 - rInv8) - (13. * rInv13 - 2. * rInv7)
+ + (6.5 * rInv12 - rInv6));
+ }
+ else // Beutler, resp. hardcore
+ {
+ /* Vdw table lookup data */
+ rtab = r_vdw * tabscale;
+ ntab = static_cast<int>(rtab);
+ eps = rtab - ntab;
+ eps2 = eps * eps;
+ ntab = 12 * ntab;
+ /* Dispersion */
+ Y = vftab[ntab + 4];
+ F = vftab[ntab + 5];
+ Geps = eps * vftab[ntab + 6];
+ Heps2 = eps2 * vftab[ntab + 7];
+ Fp = F + Geps + Heps2;
+ VV = Y + eps * Fp;
+ FF = Fp + Geps + two * Heps2;
+ vvdw[i] = c6[i] * VV;
+ fscal_vdw[i] = -c6[i] * FF;
+
+ /* Repulsion */
+ Y = vftab[ntab + 8];
+ F = vftab[ntab + 9];
+ Geps = eps * vftab[ntab + 10];
+ Heps2 = eps2 * vftab[ntab + 11];
+ Fp = F + Geps + Heps2;
+ VV = Y + eps * Fp;
+ FF = Fp + Geps + two * Heps2;
+ vvdw[i] += c12[i] * VV;
+ fscal_vdw[i] -= c12[i] * FF;
+ fscal_vdw[i] *= r_vdw * rpinv * tabscale;
+ }
}
}
/* Now we have velec[i], vvdw[i], and fscal[i] for both states */
/* Assemble A and B states */
- velecsum = 0;
- vvdwsum = 0;
- dvdl_coul = 0;
- dvdl_vdw = 0;
- fscal = 0;
+ velecsum = 0;
+ vvdwsum = 0;
+ dvdl_coul_sum = 0;
+ dvdl_vdw_sum = 0;
+ fscal = 0;
for (i = 0; i < 2; i++)
{
velecsum += LFC[i] * velec[i];
fscal += (LFC[i] * fscal_elec[i] + LFV[i] * fscal_vdw[i]) * rpm2;
- dvdl_coul += velec[i] * DLF[i]
- + LFC[i] * alpha_coul_eff * dlfac_coul[i] * fscal_elec[i] * sigma_pow[i];
- dvdl_vdw += vvdw[i] * DLF[i]
- + LFV[i] * alpha_vdw_eff * dlfac_vdw[i] * fscal_vdw[i] * sigma_pow[i];
+ if (softcoreType == SoftcoreType::Gapsys)
+ {
+ dvdl_coul_sum += dvdl_elec[i];
+ dvdl_vdw_sum += dvdl_vdw[i];
+ }
+ dvdl_coul_sum += velec[i] * DLF[i];
+ dvdl_vdw_sum += vvdw[i] * DLF[i];
+ if (softcoreType == SoftcoreType::Beutler)
+ {
+ dvdl_coul_sum += LFC[i] * alpha_coul_eff * dlfac_coul[i] * fscal_elec[i] * sigma_pow[i];
+ dvdl_vdw_sum += LFV[i] * alpha_vdw_eff * dlfac_vdw[i] * fscal_vdw[i] * sigma_pow[i];
+ }
}
- dvdl[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)] += dvdl_coul;
- dvdl[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)] += dvdl_vdw;
+ dvdl[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)] += dvdl_coul_sum;
+ dvdl[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)] += dvdl_vdw_sum;
*velectot = velecsum;
*vvdwtot = vvdwsum;
c6B = iparams[itype].lj14.c6B * 6.0;
c12B = iparams[itype].lj14.c12B * 12.0;
- fscal = free_energy_evaluate_single(r2,
- *fr->ic->softCoreParameters,
- fr->pairsTable->scale,
- fr->pairsTable->data.data(),
- fr->pairsTable->stride,
- qq,
- c6,
- c12,
- qqB,
- c6B,
- c12B,
- LFC,
- LFV,
- DLF,
- lfac_coul,
- lfac_vdw,
- dlfac_coul,
- dlfac_vdw,
- &velec,
- &vvdw,
- dvdl);
+ if (fr->ic->softCoreParameters->softcoreType == SoftcoreType::Gapsys)
+ {
+ fscal = free_energy_evaluate_single<SoftcoreType::Gapsys>(r2,
+ fr->ic->rcoulomb,
+ *fr->ic->softCoreParameters,
+ fr->pairsTable->scale,
+ fr->pairsTable->data.data(),
+ fr->pairsTable->stride,
+ qq,
+ c6,
+ c12,
+ qqB,
+ c6B,
+ c12B,
+ epsfac,
+ LFC,
+ LFV,
+ DLF,
+ lfac_coul,
+ lfac_vdw,
+ dlfac_coul,
+ dlfac_vdw,
+ &velec,
+ &vvdw,
+ dvdl);
+ }
+ else if (fr->ic->softCoreParameters->softcoreType == SoftcoreType::Beutler)
+ {
+ fscal = free_energy_evaluate_single<SoftcoreType::Beutler>(r2,
+ fr->ic->rcoulomb,
+ *fr->ic->softCoreParameters,
+ fr->pairsTable->scale,
+ fr->pairsTable->data.data(),
+ fr->pairsTable->stride,
+ qq,
+ c6,
+ c12,
+ qqB,
+ c6B,
+ c12B,
+ epsfac,
+ LFC,
+ LFV,
+ DLF,
+ lfac_coul,
+ lfac_vdw,
+ dlfac_coul,
+ dlfac_vdw,
+ &velec,
+ &vvdw,
+ dvdl);
+ }
+ else
+ {
+ fscal = free_energy_evaluate_single<SoftcoreType::None>(r2,
+ fr->ic->rcoulomb,
+ *fr->ic->softCoreParameters,
+ fr->pairsTable->scale,
+ fr->pairsTable->data.data(),
+ fr->pairsTable->stride,
+ qq,
+ c6,
+ c12,
+ qqB,
+ c6B,
+ c12B,
+ epsfac,
+ LFC,
+ LFV,
+ DLF,
+ lfac_coul,
+ lfac_vdw,
+ dlfac_coul,
+ dlfac_vdw,
+ &velec,
+ &vvdw,
+ dvdl);
+ }
}
else
{
public:
ForcerecHelper()
{
- fepVals_.sc_alpha = 0.3;
- fepVals_.sc_power = 1;
- fepVals_.sc_r_power = 6.0;
- fepVals_.sc_sigma = 0.3;
- fepVals_.sc_sigma_min = 0.3;
- fepVals_.bScCoul = true;
+ fepVals_.sc_alpha = 0.3;
+ fepVals_.sc_power = 1;
+ fepVals_.sc_r_power = 6.0;
+ fepVals_.sc_sigma = 0.85;
+ fepVals_.sc_sigma_min = 0.3;
+ fepVals_.bScCoul = true;
+ fepVals_.softcoreFunction = SoftcoreType::Beutler;
fr_.ic = std::make_unique<interaction_const_t>();
// set data in ic
checker_.setDefaultTolerance(tolerance);
}
- void testOneIfunc(TestReferenceChecker* checker, const real lambda)
+ void testOneIfunc(TestReferenceChecker* checker, const real lambda, const SoftcoreType softcoreType)
{
SCOPED_TRACE(std::string("Testing PBC type: ") + c_pbcTypeNames[pbcType_]);
t_forcerec* fr = frHelper.get();
fr->efep = input_.fep ? FreeEnergyPerturbationType::Yes : FreeEnergyPerturbationType::No;
+ fr->ic->softCoreParameters->softcoreType = softcoreType;
if (pbcType_ != PbcType::No)
{
fr->bMolPBC = true;
const int numLambdas = 3;
for (int i = 0; i < numLambdas; ++i)
{
- const real lambda = i / (numLambdas - 1.0);
- auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
- testOneIfunc(&lambdaChecker, lambda);
+ const real lambda = i / (numLambdas - 1.0);
+ for (SoftcoreType c : EnumerationWrapper<SoftcoreType>{})
+ {
+ auto lambdaChecker = thisChecker.checkCompound("Lambda", toString(lambda));
+ auto softcoreChecker = lambdaChecker.checkCompound("Sofcore", enumValueToString(c));
+ testOneIfunc(&softcoreChecker, lambda, c);
+ }
}
}
else
{
- testOneIfunc(&thisChecker, 0.0);
+ testOneIfunc(&thisChecker, 0.0, SoftcoreType::None);
}
}
};
<FunctionType Name="LJ14">
<FEP Name="Yes">
<Lambda Name="0">
- <Real Name="Epot Coulomb14">0.21407271220614837</Real>
- <Real Name="Epot LJ14">-0.39771349695163671</Real>
- <Real Name="dVdlCoul ">-0.21851037383566912</Real>
- <Real Name="dVdlVdw ">0.41875860652489377</Real>
- <Sequence Name="Forces">
- <Int Name="Length">3</Int>
- <Vector>
- <Real Name="X">0.030442842705220918</Real>
- <Real Name="Y">0.033210373860240998</Real>
- <Real Name="Z">0.035977905015261082</Real>
- </Vector>
- <Vector>
- <Real Name="X">0.89301764058624677</Real>
- <Real Name="Y">1.7860352811724916</Real>
- <Real Name="Z">2.6790529217587382</Real>
- </Vector>
- <Vector>
- <Real Name="X">-0.92346048329146768</Real>
- <Real Name="Y">-1.8192456550327325</Real>
- <Real Name="Z">-2.7150308267739991</Real>
- </Vector>
- </Sequence>
- <Shift-Forces Name="Shift-forces">
- <Vector Name="Central">
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- </Shift-Forces>
+ <Sofcore Name="beutler">
+ <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+ <Real Name="Epot LJ14">-0.39771349695163671</Real>
+ <Real Name="dVdlCoul ">-0.21851037383566912</Real>
+ <Real Name="dVdlVdw ">0.41875860652489377</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.030442842705220918</Real>
+ <Real Name="Y">0.033210373860240998</Real>
+ <Real Name="Z">0.035977905015261082</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
+ <Real Name="Z">2.6790529217587382</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.92346048329146768</Real>
+ <Real Name="Y">-1.8192456550327325</Real>
+ <Real Name="Z">-2.7150308267739991</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="gapsys">
+ <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+ <Real Name="Epot LJ14">-0.39771349695163671</Real>
+ <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.030442842705220918</Real>
+ <Real Name="Y">0.033210373860240998</Real>
+ <Real Name="Z">0.035977905015261082</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
+ <Real Name="Z">2.6790529217587382</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.92346048329146768</Real>
+ <Real Name="Y">-1.8192456550327325</Real>
+ <Real Name="Z">-2.7150308267739991</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="none">
+ <Real Name="Epot Coulomb14">0.21407271220614837</Real>
+ <Real Name="Epot LJ14">-0.39771349695163671</Real>
+ <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.030442842705220918</Real>
+ <Real Name="Y">0.033210373860240998</Real>
+ <Real Name="Z">0.035977905015261082</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
+ <Real Name="Z">2.6790529217587382</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.92346048329146768</Real>
+ <Real Name="Y">-1.8192456550327325</Real>
+ <Real Name="Z">-2.7150308267739991</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
</Lambda>
<Lambda Name="0.5">
- <Real Name="Epot Coulomb14">0.10595201107466379</Real>
- <Real Name="Epot LJ14">-0.19369895958475428</Real>
- <Real Name="dVdlCoul ">-0.21402396676422034</Real>
- <Real Name="dVdlVdw ">0.39750692921973912</Real>
- <Sequence Name="Forces">
- <Int Name="Length">3</Int>
- <Vector>
- <Real Name="X">0.015221397582715825</Real>
- <Real Name="Y">0.016605160999326352</Real>
- <Real Name="Z">0.017988924415936882</Real>
- </Vector>
- <Vector>
- <Real Name="X">0.42958890996342458</Real>
- <Real Name="Y">0.85917781992684816</Real>
- <Real Name="Z">1.2887667298902727</Real>
- </Vector>
- <Vector>
- <Real Name="X">-0.44481030754614043</Real>
- <Real Name="Y">-0.87578298092617457</Real>
- <Real Name="Z">-1.3067556543062095</Real>
- </Vector>
- </Sequence>
- <Shift-Forces Name="Shift-forces">
- <Vector Name="Central">
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- </Shift-Forces>
+ <Sofcore Name="beutler">
+ <Real Name="Epot Coulomb14">0.10595201107466379</Real>
+ <Real Name="Epot LJ14">-0.19369895958475428</Real>
+ <Real Name="dVdlCoul ">-0.21402396676422034</Real>
+ <Real Name="dVdlVdw ">0.39750692921973912</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.015221397582715825</Real>
+ <Real Name="Y">0.016605160999326352</Real>
+ <Real Name="Z">0.017988924415936882</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.42958890996342458</Real>
+ <Real Name="Y">0.85917781992684816</Real>
+ <Real Name="Z">1.2887667298902727</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.44481030754614043</Real>
+ <Real Name="Y">-0.87578298092617457</Real>
+ <Real Name="Z">-1.3067556543062095</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="gapsys">
+ <Real Name="Epot Coulomb14">0.07757616630348213</Real>
+ <Real Name="Epot LJ14">-0.19885674847581836</Real>
+ <Real Name="dVdlCoul ">-0.17822475864411241</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.015221421352610459</Real>
+ <Real Name="Y">0.016605186930120499</Real>
+ <Real Name="Z">0.017988952507630541</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.61465102353521561</Real>
+ <Real Name="Y">1.2293020470704299</Real>
+ <Real Name="Z">1.8439530706056453</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.62987244488782612</Real>
+ <Real Name="Y">-1.2459072340005504</Real>
+ <Real Name="Z">-1.8619420231132757</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="none">
+ <Real Name="Epot Coulomb14">0.10703635610307419</Real>
+ <Real Name="Epot LJ14">-0.19885674847581836</Real>
+ <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.015221421352610459</Real>
+ <Real Name="Y">0.016605186930120499</Real>
+ <Real Name="Z">0.017988952507630541</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.44650882029312339</Real>
+ <Real Name="Y">0.89301764058624578</Real>
+ <Real Name="Z">1.3395264608793691</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.46173024164573384</Real>
+ <Real Name="Y">-0.90962282751636625</Real>
+ <Real Name="Z">-1.3575154133869995</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
</Lambda>
<Lambda Name="1">
- <Real Name="Epot Coulomb14">0</Real>
- <Real Name="Epot LJ14">0</Real>
- <Real Name="dVdlCoul ">-0.20983019696952224</Real>
- <Real Name="dVdlVdw ">0.37749364747323017</Real>
- <Sequence Name="Forces">
- <Int Name="Length">3</Int>
- <Vector>
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- <Vector>
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- <Vector>
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- </Sequence>
- <Shift-Forces Name="Shift-forces">
- <Vector Name="Central">
- <Real Name="X">0</Real>
- <Real Name="Y">0</Real>
- <Real Name="Z">0</Real>
- </Vector>
- </Shift-Forces>
+ <Sofcore Name="beutler">
+ <Real Name="Epot Coulomb14">0</Real>
+ <Real Name="Epot LJ14">0</Real>
+ <Real Name="dVdlCoul ">-0.20983019696952224</Real>
+ <Real Name="dVdlVdw ">0.37749364747323017</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="gapsys">
+ <Real Name="Epot Coulomb14">0</Real>
+ <Real Name="Epot LJ14">0</Real>
+ <Real Name="dVdlCoul ">-0.13872167738255298</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="none">
+ <Real Name="Epot Coulomb14">0</Real>
+ <Real Name="Epot LJ14">0</Real>
+ <Real Name="dVdlCoul ">-0.21407271220614837</Real>
+ <Real Name="dVdlVdw ">0.39771349695163671</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
</Lambda>
</FEP>
</FunctionType>
<FunctionType Name="LJ14">
<FEP Name="Yes">
<Lambda Name="0">
- <Real Name="Epot Coulomb14">0.1445520414957524</Real>
- <Real Name="Epot LJ14">-0.3979723893321509</Real>
- <Real Name="dVdlCoul ">-0.14898844529427274</Real>
- <Real Name="dVdlVdw ">0.41901751034443802</Real>
- <Sequence Name="Forces">
- <Int Name="Length">3</Int>
- <Vector>
- <Real Name="X">0.010987624164811038</Real>
- <Real Name="Y">0.021975248329622051</Real>
- <Real Name="Z">0.14283911414254338</Real>
- </Vector>
- <Vector>
- <Real Name="X">0.89301764058624677</Real>
- <Real Name="Y">1.7860352811724916</Real>
- <Real Name="Z">2.6790529217587382</Real>
- </Vector>
- <Vector>
- <Real Name="X">-0.9040052647510578</Real>
- <Real Name="Y">-1.8080105295021136</Real>
- <Real Name="Z">-2.8218920359012816</Real>
- </Vector>
- </Sequence>
- <Shift-Forces Name="Shift-forces">
- <Vector Name="Central">
- <Real Name="X">-0.010987624164811038</Real>
- <Real Name="Y">-0.021975248329622051</Real>
- <Real Name="Z">-0.14283911414254338</Real>
- </Vector>
- </Shift-Forces>
+ <Sofcore Name="beutler">
+ <Real Name="Epot Coulomb14">0.1445520414957524</Real>
+ <Real Name="Epot LJ14">-0.3979723893321509</Real>
+ <Real Name="dVdlCoul ">-0.14898844529427274</Real>
+ <Real Name="dVdlVdw ">0.41901751034443802</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.010987624164811038</Real>
+ <Real Name="Y">0.021975248329622051</Real>
+ <Real Name="Z">0.14283911414254338</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
+ <Real Name="Z">2.6790529217587382</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.9040052647510578</Real>
+ <Real Name="Y">-1.8080105295021136</Real>
+ <Real Name="Z">-2.8218920359012816</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">-0.010987624164811038</Real>
+ <Real Name="Y">-0.021975248329622051</Real>
+ <Real Name="Z">-0.14283911414254338</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="gapsys">
+ <Real Name="Epot Coulomb14">0.1445520414957524</Real>
+ <Real Name="Epot LJ14">-0.3979723893321509</Real>
+ <Real Name="dVdlCoul ">-0.1445520414957524</Real>
+ <Real Name="dVdlVdw ">0.3979723893321509</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.010987624164811038</Real>
+ <Real Name="Y">0.021975248329622051</Real>
+ <Real Name="Z">0.14283911414254338</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
+ <Real Name="Z">2.6790529217587382</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">-0.9040052647510578</Real>
+ <Real Name="Y">-1.8080105295021136</Real>
+ <Real Name="Z">-2.8218920359012816</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">-0.010987624164811038</Real>
+ <Real Name="Y">-0.021975248329622051</Real>
+ <Real Name="Z">-0.14283911414254338</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="none">
+ <Real Name="Epot Coulomb14">0.1445520414957524</Real>
+ <Real Name="Epot LJ14">-0.3979723893321509</Real>
+ <Real Name="dVdlCoul ">-0.1445520414957524</Real>
+ <Real Name="dVdlVdw ">0.3979723893321509</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0.010987624164811038</Real>
+ <Real Name="Y">0.021975248329622051</Real>
+ <Real Name="Z">0.14283911414254338</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0.89301764058624677</Real>
+ <Real Name="Y">1.7860352811724916</Real>
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+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="gapsys">
+ <Real Name="Epot Coulomb14">0</Real>
+ <Real Name="Epot LJ14">0</Real>
+ <Real Name="dVdlCoul ">0.24565017842507153</Real>
+ <Real Name="dVdlVdw ">0.79539132295421022</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
+ <Sofcore Name="none">
+ <Real Name="Epot Coulomb14">0</Real>
+ <Real Name="Epot LJ14">0</Real>
+ <Real Name="dVdlCoul ">0.33407655239047818</Real>
+ <Real Name="dVdlVdw ">0.79539132295421022</Real>
+ <Sequence Name="Forces">
+ <Int Name="Length">3</Int>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ <Vector>
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Sequence>
+ <Shift-Forces Name="Shift-forces">
+ <Vector Name="Central">
+ <Real Name="X">0</Real>
+ <Real Name="Y">0</Real>
+ <Real Name="Z">0</Real>
+ </Vector>
+ </Shift-Forces>
+ </Sofcore>
</Lambda>
</FEP>
</FunctionType>
PD("dh-hist-spacing", fep->dh_hist_spacing);
PS("separate-dhdl-file", enumValueToString(fep->separate_dhdl_file));
PS("dhdl-derivatives", enumValueToString(fep->dhdl_derivatives));
+ PS("sc-function", enumValueToString(fep->softcoreFunction));
};
static void pr_pull(FILE* fp, int indent, const pull_params_t& pull)
cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
cmpEnum(fp, "inputrec->separate_dhdl_file", fep1->separate_dhdl_file, fep2->separate_dhdl_file);
cmpEnum(fp, "inputrec->dhdl_derivatives", fep1->dhdl_derivatives, fep2->dhdl_derivatives);
+ cmpEnum(fp, "inputrec->softcoreFunction", fep1->softcoreFunction, fep2->softcoreFunction);
cmp_int(fp, "inputrec->dh_hist_size", -1, fep1->dh_hist_size, fep2->dh_hist_size);
cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
}
real sc_sigma_min = 0;
//! Use softcore for the coulomb portion as well (default FALSE)
bool bScCoul = false;
+ //! The specific soft-core function to use
+ SoftcoreType softcoreFunction = SoftcoreType::Beutler;
//! Whether to print the dvdl term associated with this term; if it is not specified as separate, it is lumped with the FEP term
gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, bool> separate_dvdl;
//! Whether to write a separate dhdl.xvg file note: NOT a gmx_bool, but an enum
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");
real sigma6WithInvalidSigma;
// Minimum value for sigma^6, used when soft-core is applied to Coulomb interactions
real sigma6Minimum;
+ // soft-core function
+ SoftcoreType softcoreType;
};
/* VdW */
return separateDhdlFileNames[enumValue];
}
+const char* enumValueToString(SoftcoreType enumValue)
+{
+ static constexpr gmx::EnumerationArray<SoftcoreType, const char*> softcoreTypeNames = {
+ "beutler", "gapsys", "none"
+ };
+ return softcoreTypeNames[enumValue];
+}
+
const char* enumValueToString(DhDlDerivativeCalculation enumValue)
{
static constexpr gmx::EnumerationArray<DhDlDerivativeCalculation, const char*> dhdlDerivativeCalculationNames = {
//! String for DHDL derivatives
const char* enumValueToString(DhDlDerivativeCalculation enumValue);
+/*! \brief soft-core function \
+ *
+ * Distinguishes between soft-core functions.
+ */
+enum class SoftcoreType : int
+{
+ Beutler,
+ Gapsys,
+ None,
+ Count,
+ Default = Beutler
+};
+//! Strings for softcore function names
+const char* enumValueToString(SoftcoreType enumValue);
+
/*! \brief Solvent model
*
* Distinguishes classical water types with 3 or 4 particles
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff
