#include <algorithm>
-#include "gromacs/listed_forces/pairs.h"
+#include "gromacs/gmxlib/nrnb.h"
+#include "gromacs/listed_forces/disre.h"
+#include "gromacs/listed_forces/orires.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/fcdata.h"
+#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/mshift.h"
#include "gromacs/pbcutil/pbc.h"
using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
+namespace
+{
+
+//! Type of CPU function to compute a bonded interaction.
+using BondedFunction = real(*)(int nbonds, const t_iatom iatoms[],
+ const t_iparams iparams[],
+ const rvec x[], rvec4 f[], rvec fshift[],
+ const t_pbc *pbc, const t_graph *g,
+ real lambda, real *dvdlambda,
+ const t_mdatoms *md, t_fcdata *fcd,
+ int *ddgatindex);
+
/*! \brief Mysterious CMAP coefficient matrix */
const int cmap_coeff_matrix[] = {
1, 0, -3, 2, 0, 0, 0, 0, -3, 0, 9, -6, 2, 0, -6, 4,
/*! \brief Compute dx = xi - xj, modulo PBC if non-NULL
*
* \todo This kind of code appears in many places. Consolidate it */
-static int pbc_rvec_sub(const t_pbc *pbc, const rvec xi, const rvec xj, rvec dx)
+int pbc_rvec_sub(const t_pbc *pbc, const rvec xi, const rvec xj, rvec dx)
{
if (pbc)
{
}
}
+} // namespace
+
+//! \cond
+real bond_angle(const rvec xi, const rvec xj, const rvec xk, const t_pbc *pbc,
+ rvec r_ij, rvec r_kj, real *costh,
+ int *t1, int *t2)
+/* Return value is the angle between the bonds i-j and j-k */
+{
+ /* 41 FLOPS */
+ real th;
+
+ *t1 = pbc_rvec_sub(pbc, xi, xj, r_ij); /* 3 */
+ *t2 = pbc_rvec_sub(pbc, xk, xj, r_kj); /* 3 */
+
+ *costh = cos_angle(r_ij, r_kj); /* 25 */
+ th = std::acos(*costh); /* 10 */
+ /* 41 TOTAL */
+ return th;
+}
+
+real dih_angle(const rvec xi, const rvec xj, const rvec xk, const rvec xl,
+ const t_pbc *pbc,
+ rvec r_ij, rvec r_kj, rvec r_kl, rvec m, rvec n,
+ int *t1, int *t2, int *t3)
+{
+ *t1 = pbc_rvec_sub(pbc, xi, xj, r_ij); /* 3 */
+ *t2 = pbc_rvec_sub(pbc, xk, xj, r_kj); /* 3 */
+ *t3 = pbc_rvec_sub(pbc, xk, xl, r_kl); /* 3 */
+
+ cprod(r_ij, r_kj, m); /* 9 */
+ cprod(r_kj, r_kl, n); /* 9 */
+ real phi = gmx_angle(m, n); /* 49 (assuming 25 for atan2) */
+ real ipr = iprod(r_ij, n); /* 5 */
+ real sign = (ipr < 0.0) ? -1.0 : 1.0;
+ phi = sign*phi; /* 1 */
+ /* 82 TOTAL */
+ return phi;
+}
+//! \endcond
+
+void make_dp_periodic(real *dp) /* 1 flop? */
+{
+ /* dp cannot be outside (-pi,pi) */
+ if (*dp >= M_PI)
+ {
+ *dp -= 2*M_PI;
+ }
+ else if (*dp < -M_PI)
+ {
+ *dp += 2*M_PI;
+ }
+}
+
+namespace
+{
+
/*! \brief Morse potential bond
*
* By Frank Everdij. Three parameters needed:
return vtot;
}
-static real harmonic(real kA, real kB, real xA, real xB, real x, real lambda,
- real *V, real *F)
+/*! \brief Computes the potential and force for a harmonic potential with free-energy perturbation */
+real harmonic(real kA, real kB, real xA, real xB, real x, real lambda,
+ real *V, real *F)
{
const real half = 0.5;
real L1, kk, x0, dx, dx2;
vbond = 0.5*k*drh2;
fbond = -k*drh;
*dvdlambda += 0.5*dk*drh2 - k*dlow*drh;
- } /* 11 */
+ } /* 11 */
else if (dr <= up1)
{
vbond = 0;
vbond = 0.5*k*drh2;
fbond = -k*drh;
*dvdlambda += 0.5*dk*drh2 - k*dup1*drh;
- } /* 11 */
+ } /* 11 */
else
{
drh = dr - up2;
return 0.5*vtot;
}
-static real do_1_thole(const rvec xi, const rvec xj, rvec fi, rvec fj,
- const t_pbc *pbc, real qq,
- rvec fshift[], real afac)
+real do_1_thole(const rvec xi, const rvec xj, rvec fi, rvec fj,
+ const t_pbc *pbc, real qq,
+ rvec fshift[], real afac)
{
rvec r12;
real r12sq, r12_1, r12bar, v0, v1, fscal, ebar, fff;
return V;
}
-real bond_angle(const rvec xi, const rvec xj, const rvec xk, const t_pbc *pbc,
- rvec r_ij, rvec r_kj, real *costh,
- int *t1, int *t2)
-/* Return value is the angle between the bonds i-j and j-k */
-{
- /* 41 FLOPS */
- real th;
-
- *t1 = pbc_rvec_sub(pbc, xi, xj, r_ij); /* 3 */
- *t2 = pbc_rvec_sub(pbc, xk, xj, r_kj); /* 3 */
-
- *costh = cos_angle(r_ij, r_kj); /* 25 */
- th = std::acos(*costh); /* 10 */
- /* 41 TOTAL */
- return th;
-}
-
real angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
return vtot;
}
-real dih_angle(const rvec xi, const rvec xj, const rvec xk, const rvec xl,
- const t_pbc *pbc,
- rvec r_ij, rvec r_kj, rvec r_kl, rvec m, rvec n,
- int *t1, int *t2, int *t3)
-{
- *t1 = pbc_rvec_sub(pbc, xi, xj, r_ij); /* 3 */
- *t2 = pbc_rvec_sub(pbc, xk, xj, r_kj); /* 3 */
- *t3 = pbc_rvec_sub(pbc, xk, xl, r_kl); /* 3 */
-
- cprod(r_ij, r_kj, m); /* 9 */
- cprod(r_kj, r_kl, n); /* 9 */
- real phi = gmx_angle(m, n); /* 49 (assuming 25 for atan2) */
- real ipr = iprod(r_ij, n); /* 5 */
- real sign = (ipr < 0.0) ? -1.0 : 1.0;
- phi = sign*phi; /* 1 */
- /* 82 TOTAL */
- return phi;
-}
-
#if GMX_SIMD_HAVE_REAL
* also calculates the pre-factor required for the dihedral force update.
* Note that bv and buf should be register aligned.
*/
-static inline void
+inline void
dih_angle_simd(const rvec *x,
const int *ai, const int *aj, const int *ak, const int *al,
const real *pbc_simd,
#endif // GMX_SIMD_HAVE_REAL
+} // namespace
+
void do_dih_fup(int i, int j, int k, int l, real ddphi,
rvec r_ij, rvec r_kj, rvec r_kl,
rvec m, rvec n, rvec4 f[], rvec fshift[],
/* 112 TOTAL */
}
-/* As do_dih_fup above, but without shift forces */
-static void
+namespace
+{
+
+/*! \brief As do_dih_fup above, but without shift forces */
+void
do_dih_fup_noshiftf(int i, int j, int k, int l, real ddphi,
rvec r_ij, rvec r_kj, rvec r_kl,
rvec m, rvec n, rvec4 f[])
#if GMX_SIMD_HAVE_REAL
/* As do_dih_fup_noshiftf above, but with SIMD and pre-calculated pre-factors */
-static inline void gmx_simdcall
+inline void gmx_simdcall
do_dih_fup_noshiftf_simd(const int *ai, const int *aj, const int *ak, const int *al,
SimdReal p, SimdReal q,
SimdReal f_i_x, SimdReal f_i_y, SimdReal f_i_z,
}
#endif // GMX_SIMD_HAVE_REAL
-static real dopdihs(real cpA, real cpB, real phiA, real phiB, int mult,
- real phi, real lambda, real *V, real *F)
+real dopdihs(real cpA, real cpB, real phiA, real phiB, int mult,
+ real phi, real lambda, real *V, real *F)
{
real v, dvdlambda, mdphi, v1, sdphi, ddphi;
real L1 = 1.0 - lambda;
/* That was 40 flops */
}
-static void
+void
dopdihs_noener(real cpA, real cpB, real phiA, real phiB, int mult,
real phi, real lambda, real *F)
{
/* That was 20 flops */
}
-static real dopdihs_min(real cpA, real cpB, real phiA, real phiB, int mult,
- real phi, real lambda, real *V, real *F)
-/* similar to dopdihs, except for a minus sign *
- * and a different treatment of mult/phi0 */
+/*! \brief Similar to \p dopdihs(), except for a minus sign and a different treatment of mult/phi0 */
+real dopdihs_min(real cpA, real cpB, real phiA, real phiB, int mult,
+ real phi, real lambda, real *V, real *F)
{
real v, dvdlambda, mdphi, v1, sdphi, ddphi;
real L1 = 1.0 - lambda;
return vtot;
}
-void make_dp_periodic(real *dp) /* 1 flop? */
-{
- /* dp cannot be outside (-pi,pi) */
- if (*dp >= M_PI)
- {
- *dp -= 2*M_PI;
- }
- else if (*dp < -M_PI)
- {
- *dp += 2*M_PI;
- }
-}
-
/* As pdihs above, but without calculating energies and shift forces */
void
pdihs_noener(int nbonds,
return vtot;
}
-static real low_angres(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- gmx_bool bZAxis)
+/*! \brief Computes angle restraints of two different types */
+real low_angres(int nbonds,
+ const t_iatom forceatoms[], const t_iparams forceparams[],
+ const rvec x[], rvec4 f[], rvec fshift[],
+ const t_pbc *pbc, const t_graph *g,
+ real lambda, real *dvdlambda,
+ gmx_bool bZAxis)
{
int i, m, type, ai, aj, ak, al;
int t1, t2;
//! \endcond
/*! \brief Mysterious undocumented function */
-static int
+int
cmap_setup_grid_index(int ip, int grid_spacing, int *ipm1, int *ipp1, int *ipp2)
{
int im1, ip1, ip2;
}
+} // namespace
+
real
cmap_dihs(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
return vtot;
}
+namespace
+{
//! \cond
/***********************************************************
* G R O M O S 9 6 F U N C T I O N S
*
***********************************************************/
-static real g96harmonic(real kA, real kB, real xA, real xB, real x, real lambda,
- real *V, real *F)
+real g96harmonic(real kA, real kB, real xA, real xB, real x, real lambda,
+ real *V, real *F)
{
const real half = 0.5;
real L1, kk, x0, dx, dx2;
return vtot;
}
-static real g96bond_angle(const rvec xi, const rvec xj, const rvec xk, const t_pbc *pbc,
- rvec r_ij, rvec r_kj,
- int *t1, int *t2)
-/* Return value is the angle between the bonds i-j and j-k */
+/*! \brief Returns the cosine of the angle between the bonds i-j and j-k */
+real g96bond_angle(const rvec xi, const rvec xj, const rvec xk, const t_pbc *pbc,
+ rvec r_ij, rvec r_kj,
+ int *t1, int *t2)
{
real costh;
return vtot;
}
-static real bonded_tab(const char *type, int table_nr,
- const bondedtable_t *table, real kA, real kB, real r,
- real lambda, real *V, real *F)
+/*! \brief Computes the potential and force for a tabulated potential */
+real bonded_tab(const char *type, int table_nr,
+ const bondedtable_t *table, real kA, real kB, real r,
+ real lambda, real *V, real *F)
{
real k, tabscale, *VFtab, rt, eps, eps2, Yt, Ft, Geps, Heps2, Fp, VV, FF;
int n0, nnn;
return vtot;
}
+struct BondedInteractions
+{
+ BondedFunction function;
+ int nrnbIndex;
+};
+
+/*! \brief Lookup table of bonded interaction functions
+ *
+ * This must have as many entries as interaction_function in ifunc.cpp */
+constexpr std::array<BondedInteractions, F_NRE> c_bondedInteractionFunctions
+ = {
+ BondedInteractions {bonds, eNR_BONDS }, // F_BONDS
+ BondedInteractions {g96bonds, eNR_BONDS }, // F_G96BONDS
+ BondedInteractions {morse_bonds, eNR_MORSE }, // F_MORSE
+ BondedInteractions {cubic_bonds, eNR_CUBICBONDS }, // F_CUBICBONDS
+ BondedInteractions {unimplemented, -1 }, // F_CONNBONDS
+ BondedInteractions {bonds, eNR_BONDS }, // F_HARMONIC
+ BondedInteractions {FENE_bonds, eNR_FENEBONDS }, // F_FENEBONDS
+ BondedInteractions {tab_bonds, eNR_TABBONDS }, // F_TABBONDS
+ BondedInteractions {tab_bonds, eNR_TABBONDS }, // F_TABBONDSNC
+ BondedInteractions {restraint_bonds, eNR_RESTRBONDS }, // F_RESTRBONDS
+ BondedInteractions {angles, eNR_ANGLES }, // F_ANGLES
+ BondedInteractions {g96angles, eNR_ANGLES }, // F_G96ANGLES
+ BondedInteractions {restrangles, eNR_ANGLES }, // F_RESTRANGLES
+ BondedInteractions {linear_angles, eNR_ANGLES }, // F_LINEAR_ANGLES
+ BondedInteractions {cross_bond_bond, eNR_CROSS_BOND_BOND }, // F_CROSS_BOND_BONDS
+ BondedInteractions {cross_bond_angle, eNR_CROSS_BOND_ANGLE }, // F_CROSS_BOND_ANGLES
+ BondedInteractions {urey_bradley, eNR_UREY_BRADLEY }, // F_UREY_BRADLEY
+ BondedInteractions {quartic_angles, eNR_QANGLES }, // F_QUARTIC_ANGLES
+ BondedInteractions {tab_angles, eNR_TABANGLES }, // F_TABANGLES
+ BondedInteractions {pdihs, eNR_PROPER }, // F_PDIHS
+ BondedInteractions {rbdihs, eNR_RB }, // F_RBDIHS
+ BondedInteractions {restrdihs, eNR_PROPER }, // F_RESTRDIHS
+ BondedInteractions {cbtdihs, eNR_RB }, // F_CBTDIHS
+ BondedInteractions {rbdihs, eNR_FOURDIH }, // F_FOURDIHS
+ BondedInteractions {idihs, eNR_IMPROPER }, // F_IDIHS
+ BondedInteractions {pdihs, eNR_IMPROPER }, // F_PIDIHS
+ BondedInteractions {tab_dihs, eNR_TABDIHS }, // F_TABDIHS
+ BondedInteractions {unimplemented, eNR_CMAP }, // F_CMAP
+ BondedInteractions {unimplemented, -1 }, // F_GB12_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_GB13_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_GB14_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_GBPOL_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_NPSOLVATION_NOLONGERUSED
+ BondedInteractions {unimplemented, eNR_NB14 }, // F_LJ14
+ BondedInteractions {unimplemented, -1 }, // F_COUL14
+ BondedInteractions {unimplemented, eNR_NB14 }, // F_LJC14_Q
+ BondedInteractions {unimplemented, eNR_NB14 }, // F_LJC_PAIRS_NB
+ BondedInteractions {unimplemented, -1 }, // F_LJ
+ BondedInteractions {unimplemented, -1 }, // F_BHAM
+ BondedInteractions {unimplemented, -1 }, // F_LJ_LR_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_BHAM_LR_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_DISPCORR
+ BondedInteractions {unimplemented, -1 }, // F_COUL_SR
+ BondedInteractions {unimplemented, -1 }, // F_COUL_LR_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_RF_EXCL
+ BondedInteractions {unimplemented, -1 }, // F_COUL_RECIP
+ BondedInteractions {unimplemented, -1 }, // F_LJ_RECIP
+ BondedInteractions {unimplemented, -1 }, // F_DPD
+ BondedInteractions {polarize, eNR_POLARIZE }, // F_POLARIZATION
+ BondedInteractions {water_pol, eNR_WPOL }, // F_WATER_POL
+ BondedInteractions {thole_pol, eNR_THOLE }, // F_THOLE_POL
+ BondedInteractions {anharm_polarize, eNR_ANHARM_POL }, // F_ANHARM_POL
+ BondedInteractions {unimplemented, -1 }, // F_POSRES
+ BondedInteractions {unimplemented, -1 }, // F_FBPOSRES
+ BondedInteractions {ta_disres, eNR_DISRES }, // F_DISRES
+ BondedInteractions {unimplemented, -1 }, // F_DISRESVIOL
+ BondedInteractions {orires, eNR_ORIRES }, // F_ORIRES
+ BondedInteractions {unimplemented, -1 }, // F_ORIRESDEV
+ BondedInteractions {angres, eNR_ANGRES }, // F_ANGRES
+ BondedInteractions {angresz, eNR_ANGRESZ }, // F_ANGRESZ
+ BondedInteractions {dihres, eNR_DIHRES }, // F_DIHRES
+ BondedInteractions {unimplemented, -1 }, // F_DIHRESVIOL
+ BondedInteractions {unimplemented, -1 }, // F_CONSTR
+ BondedInteractions {unimplemented, -1 }, // F_CONSTRNC
+ BondedInteractions {unimplemented, -1 }, // F_SETTLE
+ BondedInteractions {unimplemented, -1 }, // F_VSITE2
+ BondedInteractions {unimplemented, -1 }, // F_VSITE3
+ BondedInteractions {unimplemented, -1 }, // F_VSITE3FD
+ BondedInteractions {unimplemented, -1 }, // F_VSITE3FAD
+ BondedInteractions {unimplemented, -1 }, // F_VSITE3OUT
+ BondedInteractions {unimplemented, -1 }, // F_VSITE4FD
+ BondedInteractions {unimplemented, -1 }, // F_VSITE4FDN
+ BondedInteractions {unimplemented, -1 }, // F_VSITEN
+ BondedInteractions {unimplemented, -1 }, // F_COM_PULL
+ BondedInteractions {unimplemented, -1 }, // F_EQM
+ BondedInteractions {unimplemented, -1 }, // F_EPOT
+ BondedInteractions {unimplemented, -1 }, // F_EKIN
+ BondedInteractions {unimplemented, -1 }, // F_ETOT
+ BondedInteractions {unimplemented, -1 }, // F_ECONSERVED
+ BondedInteractions {unimplemented, -1 }, // F_TEMP
+ BondedInteractions {unimplemented, -1 }, // F_VTEMP_NOLONGERUSED
+ BondedInteractions {unimplemented, -1 }, // F_PDISPCORR
+ BondedInteractions {unimplemented, -1 }, // F_PRES
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_CONSTR
+ BondedInteractions {unimplemented, -1 }, // F_DVDL
+ BondedInteractions {unimplemented, -1 }, // F_DKDL
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_COUL
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_VDW
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_BONDED
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_RESTRAINT
+ BondedInteractions {unimplemented, -1 }, // F_DVDL_TEMPERATURE
+ };
//! \endcond
+
+} // namespace
+
+real calculateSimpleBond(const int ftype,
+ const int numForceatoms, const t_iatom forceatoms[],
+ const t_iparams forceparams[],
+ const rvec x[], rvec4 f[], rvec fshift[],
+ const struct t_pbc *pbc,
+ const struct t_graph gmx_unused *g,
+ const real lambda, real *dvdlambda,
+ const t_mdatoms *md, t_fcdata *fcd,
+ int gmx_unused *global_atom_index,
+ const BondedKernelFlavor bondedKernelFlavor)
+{
+ const bool computeForcesOnly = (bondedKernelFlavor == BondedKernelFlavor::ForcesSimdWhenAvailable ||
+ bondedKernelFlavor == BondedKernelFlavor::ForcesNoSimd);
+ real v;
+
+#if GMX_SIMD_HAVE_REAL
+ const bool useSimd = (bondedKernelFlavor == BondedKernelFlavor::ForcesSimdWhenAvailable);
+
+ if (ftype == F_ANGLES && useSimd)
+ {
+ /* No energies, shift forces, dvdl */
+ angles_noener_simd(numForceatoms, forceatoms,
+ forceparams,
+ x, f,
+ pbc, g, lambda, md, fcd,
+ global_atom_index);
+ v = 0;
+ }
+ else if (ftype == F_UREY_BRADLEY && useSimd)
+ {
+ /* No energies, shift forces, dvdl */
+ urey_bradley_noener_simd(numForceatoms, forceatoms,
+ forceparams,
+ x, f,
+ pbc, g, lambda, md, fcd,
+ global_atom_index);
+ v = 0;
+ }
+ else if ((ftype == F_PDIHS || ftype == F_PIDIHS) && computeForcesOnly)
+#else
+ if ((ftype == F_PDIHS || ftype == F_PIDIHS) && computeForcesOnly)
+#endif
+ {
+ /* No energies, shift forces, dvdl */
+#if GMX_SIMD_HAVE_REAL
+ if (useSimd)
+ {
+ pdihs_noener_simd(numForceatoms, forceatoms,
+ forceparams,
+ x, f,
+ pbc, g, lambda, md, fcd,
+ global_atom_index);
+ }
+ else
+#endif
+ {
+ pdihs_noener(numForceatoms, forceatoms,
+ forceparams,
+ x, f,
+ pbc, g, lambda, md, fcd,
+ global_atom_index);
+ }
+ v = 0;
+ }
+#if GMX_SIMD_HAVE_REAL
+ else if ((ftype == F_RBDIHS || ftype == F_FOURDIHS) && useSimd)
+ {
+ /* No energies, shift forces, dvdl */
+ rbdihs_noener_simd(numForceatoms, forceatoms,
+ forceparams,
+ static_cast<const rvec*>(x), f,
+ pbc, g, lambda, md, fcd,
+ global_atom_index);
+ v = 0;
+ }
+#endif
+ else
+ {
+ v = c_bondedInteractionFunctions[ftype].function(numForceatoms, forceatoms,
+ forceparams,
+ x, f, fshift,
+ pbc, g, lambda, dvdlambda,
+ md, fcd, global_atom_index);
+ }
+
+ return v;
+}
+
+int nrnbIndex(int ftype)
+{
+ return c_bondedInteractionFunctions[ftype].nrnbIndex;
+}
const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index);
-//! \cond
-/*************************************************************************
+/*! \brief For selecting which flavor of bonded kernel is used for simple bonded types */
+enum class BondedKernelFlavor
+{
+ ForcesSimdWhenAvailable, //!< Compute only forces, use SIMD when available
+ ForcesNoSimd, //!< Compute only forces, do not use SIMD
+ ForcesAndVirialAndEnergy //!< Compute forces, virial and energy (no SIMD)
+};
+
+/*! \brief Calculates bonded interactions for simple bonded types
*
- * Bonded force functions
- *
- *************************************************************************/
-real bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real g96bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real morse_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cubic_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real FENE_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restraint_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real g96angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cross_bond_bond(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cross_bond_angle(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real urey_bradley(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real quartic_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real linear_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restrangles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real pdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real idihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real rbdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real restrdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real cbtdihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_bonds(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_angles(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real tab_dihs(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real polarize(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real anharm_polarize(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real water_pol(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real thole_pol(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angres(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real angresz(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real dihres(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-real unimplemented(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
- const rvec x[], rvec4 f[], rvec fshift[],
- const t_pbc *pbc, const t_graph *g,
- real lambda, real *dvdlambda,
- const t_mdatoms *md, t_fcdata *fcd,
- int *global_atom_index);
-
-
-/* As pdihs(), but without calculating energies and shift forces */
-void
- pdihs_noener(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc gmx_unused *pbc,
- const struct t_graph gmx_unused *g,
- real lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* TODO these declarations should be internal to the module */
-
-/* As angles(), but using SIMD to calculate many angles at once.
- * This routines does not calculate energies and shift forces.
+ * Exits with an error when the bonded type is not simple
+ * All pointers should be non-null, except for pbc and g which can be nullptr.
+ * \returns the energy or 0 when \p bondedKernelFlavor did not request the energy.
*/
-void
- angles_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As urey_bradley, but using SIMD to calculate many potentials at once.
- * This routines does not calculate energies and shift forces.
- */
-void urey_bradley_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const t_pbc *pbc, const t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As pdihs_noener(), but using SIMD to calculate many dihedrals at once. */
-void
- pdihs_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-/* As rbdihs(), when not needing energy or shift force, using SIMD to calculate many dihedrals at once. */
-void
- rbdihs_noener_simd(int nbonds,
- const t_iatom forceatoms[], const t_iparams forceparams[],
- const rvec x[], rvec4 f[],
- const struct t_pbc *pbc,
- const struct t_graph gmx_unused *g,
- real gmx_unused lambda,
- const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
- int gmx_unused *global_atom_index);
-
-//! \endcond
+real calculateSimpleBond(int ftype,
+ int numForceatoms, const t_iatom forceatoms[],
+ const t_iparams forceparams[],
+ const rvec x[], rvec4 f[], rvec fshift[],
+ const struct t_pbc *pbc,
+ const struct t_graph gmx_unused *g,
+ real lambda, real *dvdlambda,
+ const t_mdatoms *md, t_fcdata *fcd,
+ int gmx_unused *global_atom_index,
+ BondedKernelFlavor bondedKernelFlavor);
+
+//! Getter for finding the flop count for an \c ftype interaction.
+int nrnbIndex(int ftype);
#endif
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/simd/simd.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/exceptions.h"
#include "listed_internal.h"
#include "utilities.h"
-struct BondedInteractions
-{
- BondedFunction function;
- int nrnbIndex;
-};
-
-/*! \brief Lookup table of bonded interaction functions
- *
- * This must have as many entries as interaction_function in ifunc.cpp */
-static std::array<BondedInteractions, F_NRE> s_bondedInteractionFunctions
- = {
- BondedInteractions {bonds, eNR_BONDS }, // F_BONDS
- BondedInteractions {g96bonds, eNR_BONDS }, // F_G96BONDS
- BondedInteractions {morse_bonds, eNR_MORSE }, // F_MORSE
- BondedInteractions {cubic_bonds, eNR_CUBICBONDS }, // F_CUBICBONDS
- BondedInteractions {unimplemented, -1 }, // F_CONNBONDS
- BondedInteractions {bonds, eNR_BONDS }, // F_HARMONIC
- BondedInteractions {FENE_bonds, eNR_FENEBONDS }, // F_FENEBONDS
- BondedInteractions {tab_bonds, eNR_TABBONDS }, // F_TABBONDS
- BondedInteractions {tab_bonds, eNR_TABBONDS }, // F_TABBONDSNC
- BondedInteractions {restraint_bonds, eNR_RESTRBONDS }, // F_RESTRBONDS
- BondedInteractions {angles, eNR_ANGLES }, // F_ANGLES
- BondedInteractions {g96angles, eNR_ANGLES }, // F_G96ANGLES
- BondedInteractions {restrangles, eNR_ANGLES }, // F_RESTRANGLES
- BondedInteractions {linear_angles, eNR_ANGLES }, // F_LINEAR_ANGLES
- BondedInteractions {cross_bond_bond, eNR_CROSS_BOND_BOND }, // F_CROSS_BOND_BONDS
- BondedInteractions {cross_bond_angle, eNR_CROSS_BOND_ANGLE }, // F_CROSS_BOND_ANGLES
- BondedInteractions {urey_bradley, eNR_UREY_BRADLEY }, // F_UREY_BRADLEY
- BondedInteractions {quartic_angles, eNR_QANGLES }, // F_QUARTIC_ANGLES
- BondedInteractions {tab_angles, eNR_TABANGLES }, // F_TABANGLES
- BondedInteractions {pdihs, eNR_PROPER }, // F_PDIHS
- BondedInteractions {rbdihs, eNR_RB }, // F_RBDIHS
- BondedInteractions {restrdihs, eNR_PROPER }, // F_RESTRDIHS
- BondedInteractions {cbtdihs, eNR_RB }, // F_CBTDIHS
- BondedInteractions {rbdihs, eNR_FOURDIH }, // F_FOURDIHS
- BondedInteractions {idihs, eNR_IMPROPER }, // F_IDIHS
- BondedInteractions {pdihs, eNR_IMPROPER }, // F_PIDIHS
- BondedInteractions {tab_dihs, eNR_TABDIHS }, // F_TABDIHS
- BondedInteractions {unimplemented, eNR_CMAP }, // F_CMAP
- BondedInteractions {unimplemented, -1 }, // F_GB12_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_GB13_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_GB14_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_GBPOL_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_NPSOLVATION_NOLONGERUSED
- BondedInteractions {unimplemented, eNR_NB14 }, // F_LJ14
- BondedInteractions {unimplemented, -1 }, // F_COUL14
- BondedInteractions {unimplemented, eNR_NB14 }, // F_LJC14_Q
- BondedInteractions {unimplemented, eNR_NB14 }, // F_LJC_PAIRS_NB
- BondedInteractions {unimplemented, -1 }, // F_LJ
- BondedInteractions {unimplemented, -1 }, // F_BHAM
- BondedInteractions {unimplemented, -1 }, // F_LJ_LR_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_BHAM_LR_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_DISPCORR
- BondedInteractions {unimplemented, -1 }, // F_COUL_SR
- BondedInteractions {unimplemented, -1 }, // F_COUL_LR_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_RF_EXCL
- BondedInteractions {unimplemented, -1 }, // F_COUL_RECIP
- BondedInteractions {unimplemented, -1 }, // F_LJ_RECIP
- BondedInteractions {unimplemented, -1 }, // F_DPD
- BondedInteractions {polarize, eNR_POLARIZE }, // F_POLARIZATION
- BondedInteractions {water_pol, eNR_WPOL }, // F_WATER_POL
- BondedInteractions {thole_pol, eNR_THOLE }, // F_THOLE_POL
- BondedInteractions {anharm_polarize, eNR_ANHARM_POL }, // F_ANHARM_POL
- BondedInteractions {unimplemented, -1 }, // F_POSRES
- BondedInteractions {unimplemented, -1 }, // F_FBPOSRES
- BondedInteractions {ta_disres, eNR_DISRES }, // F_DISRES
- BondedInteractions {unimplemented, -1 }, // F_DISRESVIOL
- BondedInteractions {orires, eNR_ORIRES }, // F_ORIRES
- BondedInteractions {unimplemented, -1 }, // F_ORIRESDEV
- BondedInteractions {angres, eNR_ANGRES }, // F_ANGRES
- BondedInteractions {angresz, eNR_ANGRESZ }, // F_ANGRESZ
- BondedInteractions {dihres, eNR_DIHRES }, // F_DIHRES
- BondedInteractions {unimplemented, -1 }, // F_DIHRESVIOL
- BondedInteractions {unimplemented, -1 }, // F_CONSTR
- BondedInteractions {unimplemented, -1 }, // F_CONSTRNC
- BondedInteractions {unimplemented, -1 }, // F_SETTLE
- BondedInteractions {unimplemented, -1 }, // F_VSITE2
- BondedInteractions {unimplemented, -1 }, // F_VSITE3
- BondedInteractions {unimplemented, -1 }, // F_VSITE3FD
- BondedInteractions {unimplemented, -1 }, // F_VSITE3FAD
- BondedInteractions {unimplemented, -1 }, // F_VSITE3OUT
- BondedInteractions {unimplemented, -1 }, // F_VSITE4FD
- BondedInteractions {unimplemented, -1 }, // F_VSITE4FDN
- BondedInteractions {unimplemented, -1 }, // F_VSITEN
- BondedInteractions {unimplemented, -1 }, // F_COM_PULL
- BondedInteractions {unimplemented, -1 }, // F_EQM
- BondedInteractions {unimplemented, -1 }, // F_EPOT
- BondedInteractions {unimplemented, -1 }, // F_EKIN
- BondedInteractions {unimplemented, -1 }, // F_ETOT
- BondedInteractions {unimplemented, -1 }, // F_ECONSERVED
- BondedInteractions {unimplemented, -1 }, // F_TEMP
- BondedInteractions {unimplemented, -1 }, // F_VTEMP_NOLONGERUSED
- BondedInteractions {unimplemented, -1 }, // F_PDISPCORR
- BondedInteractions {unimplemented, -1 }, // F_PRES
- BondedInteractions {unimplemented, -1 }, // F_DVDL_CONSTR
- BondedInteractions {unimplemented, -1 }, // F_DVDL
- BondedInteractions {unimplemented, -1 }, // F_DKDL
- BondedInteractions {unimplemented, -1 }, // F_DVDL_COUL
- BondedInteractions {unimplemented, -1 }, // F_DVDL_VDW
- BondedInteractions {unimplemented, -1 }, // F_DVDL_BONDED
- BondedInteractions {unimplemented, -1 }, // F_DVDL_RESTRAINT
- BondedInteractions {unimplemented, -1 }, // F_DVDL_TEMPERATURE
- };
-
-BondedFunction bondedFunction(int ftype)
-{
- return s_bondedInteractionFunctions[ftype].function;
-}
-
-//! Getter for finding the flop count for an \c ftype interaction.
-static int nrnbIndex(int ftype)
-{
- return s_bondedInteractionFunctions[ftype].nrnbIndex;
-}
-
namespace
{
gmx_bool bCalcEnerVir,
int *global_atom_index)
{
-#if GMX_SIMD_HAVE_REAL
- bool bUseSIMD = fr->use_simd_kernels;
-#endif
+ BondedKernelFlavor bondedKernelFlavor;
+ if (bCalcEnerVir)
+ {
+ bondedKernelFlavor = BondedKernelFlavor::ForcesAndVirialAndEnergy;
+ }
+ else if (fr->use_simd_kernels)
+ {
+ bondedKernelFlavor = BondedKernelFlavor::ForcesSimdWhenAvailable;
+ }
+ else
+ {
+ bondedKernelFlavor = BondedKernelFlavor::ForcesNoSimd;
+ }
int nat1, nbonds, efptFTYPE;
real v = 0;
pbc, g, lambda[efptFTYPE], &(dvdl[efptFTYPE]),
md, fcd, global_atom_index);
}
-#if GMX_SIMD_HAVE_REAL
- else if (ftype == F_ANGLES && bUseSIMD && computeForcesOnly)
- {
- /* No energies, shift forces, dvdl */
- angles_noener_simd(nbn, idef->il[ftype].iatoms+nb0,
- idef->iparams,
- x, f,
- pbc, g, lambda[efptFTYPE], md, fcd,
- global_atom_index);
- v = 0;
- }
-
- else if (ftype == F_UREY_BRADLEY && bUseSIMD && computeForcesOnly)
- {
- /* No energies, shift forces, dvdl */
- urey_bradley_noener_simd(nbn, idef->il[ftype].iatoms+nb0,
- idef->iparams,
- x, f,
- pbc, g, lambda[efptFTYPE], md, fcd,
- global_atom_index);
- v = 0;
- }
-#endif
- else if ((ftype == F_PDIHS || ftype == F_PIDIHS) && computeForcesOnly)
- {
- /* No energies, shift forces, dvdl */
-#if GMX_SIMD_HAVE_REAL
- if (bUseSIMD)
- {
- pdihs_noener_simd(nbn, idef->il[ftype].iatoms+nb0,
- idef->iparams,
- x, f,
- pbc, g, lambda[efptFTYPE], md, fcd,
- global_atom_index);
- }
- else
-#endif
- {
- pdihs_noener(nbn, idef->il[ftype].iatoms+nb0,
- idef->iparams,
- x, f,
- pbc, g, lambda[efptFTYPE], md, fcd,
- global_atom_index);
- }
- v = 0;
- }
-#if GMX_SIMD_HAVE_REAL
- else if ((ftype == F_RBDIHS || ftype == F_FOURDIHS) && bUseSIMD && computeForcesOnly)
- {
- /* No energies, shift forces, dvdl */
- rbdihs_noener_simd(nbn, idef->il[ftype].iatoms+nb0,
- idef->iparams,
- static_cast<const rvec*>(x), f,
- pbc, g, lambda[efptFTYPE], md, fcd,
- global_atom_index);
- v = 0;
- }
-#endif
else
{
- v = bondedFunction(ftype)(nbn, iatoms+nb0,
- idef->iparams,
- x, f, fshift,
- pbc, g, lambda[efptFTYPE], &(dvdl[efptFTYPE]),
- md, fcd, global_atom_index);
+ v = calculateSimpleBond(ftype, nbn, iatoms + nb0,
+ idef->iparams,
+ x, f, fshift,
+ pbc, g, lambda[efptFTYPE], &(dvdl[efptFTYPE]),
+ md, fcd, global_atom_index,
+ bondedKernelFlavor);
}
}
else
t_mdatoms mdatoms = {0};
mdatoms.chargeA = chargeA.data();
OutputQuantities output;
- output.energy = bondedFunction(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());
+ 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);
// Internal consistency test of both test input
// and bonded functions.
EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0)));
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff