namespace
{
+/*! \brief Returns whether the virial should be computed */
+constexpr bool computeVirial(const BondedKernelFlavor flavor)
+{
+ return (flavor == BondedKernelFlavor::ForcesAndVirialAndEnergy);
+}
+
+/*! \brief Spreads and accumulates the bonded forces to the two atoms and adds the virial contribution when needed
+ *
+ * When \p g==nullptr, \p shiftIndex is used as the periodic shift.
+ * When \p g!=nullptr, the graph is used to compute the periodic shift.
+ */
+template <BondedKernelFlavor flavor>
+inline void spreadBondForces(const real bondForce,
+ const rvec dx,
+ const int ai,
+ const int aj,
+ rvec4 *f,
+ int shiftIndex,
+ const t_graph *g,
+ rvec *fshift)
+{
+ if (computeVirial(flavor) && g)
+ {
+ ivec dt;
+ ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
+ shiftIndex = IVEC2IS(dt);
+ }
+
+ for (int m = 0; m < DIM; m++) /* 15 */
+ {
+ const real fij = bondForce*dx[m];
+ f[ai][m] += fij;
+ f[aj][m] -= fij;
+ if (computeVirial(flavor))
+ {
+ fshift[shiftIndex][m] += fij;
+ fshift[CENTRAL][m] -= fij;
+ }
+ }
+}
+
/*! \brief Morse potential bond
*
* By Frank Everdij. Three parameters needed:
* Note: the potential is referenced to be +cb at infinite separation
* and zero at the equilibrium distance!
*/
+template <BondedKernelFlavor flavor>
real morse_bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
{
const real one = 1.0;
const real two = 2.0;
- real dr, dr2, temp, omtemp, cbomtemp, fbond, vbond, fij, vtot;
+ real dr, dr2, temp, omtemp, cbomtemp, fbond, vbond, vtot;
real b0, be, cb, b0A, beA, cbA, b0B, beB, cbB, L1;
rvec dx;
- int i, m, ki, type, ai, aj;
- ivec dt;
+ int i, ki, type, ai, aj;
vtot = 0.0;
for (i = 0; (i < nbonds); )
*dvdlambda += (cbB - cbA) * omtemp * omtemp - (2-2*omtemp)*omtemp * cb * ((b0B-b0A)*be - (beB-beA)*(dr-b0)); /* 15 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
-
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 83 TOTAL */
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 83 TOTAL */
return vtot;
}
//! \cond
+template <BondedKernelFlavor flavor>
real cubic_bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const real three = 3.0;
const real two = 2.0;
real kb, b0, kcub;
- real dr, dr2, dist, kdist, kdist2, fbond, vbond, fij, vtot;
+ real dr, dr2, dist, kdist, kdist2, fbond, vbond, vtot;
rvec dx;
- int i, m, ki, type, ai, aj;
- ivec dt;
+ int i, ki, type, ai, aj;
vtot = 0.0;
for (i = 0; (i < nbonds); )
vbond = kdist2 + kcub*kdist2*dist;
fbond = -(two*kdist + three*kdist2*kcub)/dr;
- vtot += vbond; /* 21 */
+ vtot += vbond; /* 21 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 54 TOTAL */
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 54 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real FENE_bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const real half = 0.5;
const real one = 1.0;
real bm, kb;
- real dr2, bm2, omdr2obm2, fbond, vbond, fij, vtot;
+ real dr2, bm2, omdr2obm2, fbond, vbond, vtot;
rvec dx;
- int i, m, ki, type, ai, aj;
- ivec dt;
+ int i, ki, type, ai, aj;
vtot = 0.0;
for (i = 0; (i < nbonds); )
vbond = -half*kb*bm2*std::log(omdr2obm2);
fbond = -kb/omdr2obm2;
- vtot += vbond; /* 35 */
+ vtot += vbond; /* 35 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 58 TOTAL */
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 58 TOTAL */
return vtot;
}
-/*! \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)
{
}
+template <BondedKernelFlavor flavor>
real bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- int i, m, ki, ai, aj, type;
- real dr, dr2, fbond, vbond, fij, vtot;
+ int i, ki, ai, aj, type;
+ real dr, dr2, fbond, vbond, vtot;
rvec dx;
- ivec dt;
vtot = 0.0;
for (i = 0; (i < nbonds); )
}
- vtot += vbond; /* 1*/
- fbond *= gmx::invsqrt(dr2); /* 6 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 59 TOTAL */
+ vtot += vbond; /* 1*/
+ fbond *= gmx::invsqrt(dr2); /* 6 */
+
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 59 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real restraint_bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- int i, m, ki, ai, aj, type;
- real dr, dr2, fbond, vbond, fij, vtot;
+ int i, ki, ai, aj, type;
+ real dr, dr2, fbond, vbond, vtot;
real L1;
real low, dlow, up1, dup1, up2, dup2, k, dk;
real drh, drh2;
rvec dx;
- ivec dt;
L1 = 1.0 - lambda;
continue;
}
- vtot += vbond; /* 1*/
- fbond *= gmx::invsqrt(dr2); /* 6 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 59 TOTAL */
+ vtot += vbond; /* 1*/
+ fbond *= gmx::invsqrt(dr2); /* 6 */
+
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 59 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real polarize(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- int i, m, ki, ai, aj, type;
- real dr, dr2, fbond, vbond, fij, vtot, ksh;
+ int i, ki, ai, aj, type;
+ real dr, dr2, fbond, vbond, vtot, ksh;
rvec dx;
- ivec dt;
vtot = 0.0;
for (i = 0; (i < nbonds); )
continue;
}
- vtot += vbond; /* 1*/
- fbond *= gmx::invsqrt(dr2); /* 6 */
+ vtot += vbond; /* 1*/
+ fbond *= gmx::invsqrt(dr2); /* 6 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 59 TOTAL */
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 59 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real anharm_polarize(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- int i, m, ki, ai, aj, type;
- real dr, dr2, fbond, vbond, fij, vtot, ksh, khyp, drcut, ddr, ddr3;
+ int i, ki, ai, aj, type;
+ real dr, dr2, fbond, vbond, vtot, ksh, khyp, drcut, ddr, ddr3;
rvec dx;
- ivec dt;
vtot = 0.0;
for (i = 0; (i < nbonds); )
vbond += khyp*ddr*ddr3;
fbond -= 4*khyp*ddr3;
}
- fbond *= gmx::invsqrt(dr2); /* 6 */
- vtot += vbond; /* 1*/
+ fbond *= gmx::invsqrt(dr2); /* 6 */
+ vtot += vbond; /* 1*/
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 72 TOTAL */
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 72 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real water_pol(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec gmx_unused fshift[],
kdx[ZZ] = kk[ZZ]*dx[ZZ];
vtot += iprod(dx, kdx);
- if (g)
+ if (computeVirial(flavor) && g)
{
ivec_sub(SHIFT_IVEC(g, aS), SHIFT_IVEC(g, aD), dt);
ki = IVEC2IS(dt);
fij = -tx-ty-tz;
f[aS][m] += fij;
f[aD][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
+ if (computeVirial(flavor))
+ {
+ fshift[ki][m] += fij;
+ fshift[CENTRAL][m] -= fij;
+ }
}
}
}
return 0.5*vtot;
}
-real do_1_thole(const rvec xi, const rvec xj, rvec fi, rvec fj,
- const t_pbc *pbc, real qq,
- rvec fshift[], real afac)
+template <BondedKernelFlavor flavor>
+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)
{
rvec r12;
real r12sq, r12_1, r12bar, v0, v1, fscal, ebar, fff;
fff = fscal*r12[m];
fi[m] += fff;
fj[m] -= fff;
- fshift[t][m] += fff;
- fshift[CENTRAL][m] -= fff;
+ if (computeVirial(flavor))
+ {
+ fshift[t][m] += fff;
+ fshift[CENTRAL][m] -= fff;
+ }
} /* 15 */
return v0*v1; /* 1 */
/* 54 */
}
+template <BondedKernelFlavor flavor>
real thole_pol(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
al2 = forceparams[type].thole.alpha2;
qq = q1*q2;
afac = a*gmx::invsixthroot(al1*al2);
- V += do_1_thole(x[a1], x[a2], f[a1], f[a2], pbc, qq, fshift, afac);
- V += do_1_thole(x[da1], x[a2], f[da1], f[a2], pbc, -qq, fshift, afac);
- V += do_1_thole(x[a1], x[da2], f[a1], f[da2], pbc, -qq, fshift, afac);
- V += do_1_thole(x[da1], x[da2], f[da1], f[da2], pbc, qq, fshift, afac);
+ V += do_1_thole<flavor>(x[a1], x[a2], f[a1], f[a2], pbc, qq, fshift, afac);
+ V += do_1_thole<flavor>(x[da1], x[a2], f[da1], f[a2], pbc, -qq, fshift, afac);
+ V += do_1_thole<flavor>(x[a1], x[da2], f[a1], f[da2], pbc, -qq, fshift, afac);
+ V += do_1_thole<flavor>(x[da1], x[da2], f[da1], f[da2], pbc, qq, fshift, afac);
}
/* 290 flops */
return V;
#endif // GMX_SIMD_HAVE_REAL
+template <BondedKernelFlavor flavor>
real linear_angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
vtot += va;
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
} /* 57 TOTAL */
return vtot;
}
#endif // GMX_SIMD_HAVE_REAL
+template <BondedKernelFlavor flavor>
real quartic_angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[aj][m] += f_j[m];
f[ak][m] += f_k[m];
}
- if (g)
+
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
} /* 153 TOTAL */
}
return vtot;
} // namespace
+template <BondedKernelFlavor flavor>
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[],
rvec_dec(f[k], f_k); /* 3 */
rvec_inc(f[l], f_l); /* 3 */
- if (g)
- {
- copy_ivec(SHIFT_IVEC(g, j), jt);
- ivec_sub(SHIFT_IVEC(g, i), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, k), jt, dt_kj);
- ivec_sub(SHIFT_IVEC(g, l), jt, dt_lj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
- t3 = IVEC2IS(dt_lj);
- }
- else if (pbc)
- {
- t3 = pbc_rvec_sub(pbc, x[l], x[j], dx_jl);
- }
- else
+ if (computeVirial(flavor))
{
- t3 = CENTRAL;
- }
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, j), jt);
+ ivec_sub(SHIFT_IVEC(g, i), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, k), jt, dt_kj);
+ ivec_sub(SHIFT_IVEC(g, l), jt, dt_lj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ t3 = IVEC2IS(dt_lj);
+ }
+ else if (pbc)
+ {
+ t3 = pbc_rvec_sub(pbc, x[l], x[j], dx_jl);
+ }
+ else
+ {
+ t3 = CENTRAL;
+ }
- rvec_inc(fshift[t1], f_i);
- rvec_dec(fshift[CENTRAL], f_j);
- rvec_dec(fshift[t2], f_k);
- rvec_inc(fshift[t3], f_l);
+ rvec_inc(fshift[t1], f_i);
+ rvec_dec(fshift[CENTRAL], f_j);
+ rvec_dec(fshift[t2], f_k);
+ rvec_inc(fshift[t3], f_l);
+ }
}
/* 112 TOTAL */
}
namespace
{
-/*! \brief As do_dih_fup above, but without shift forces */
+/* 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,
phi, lambda, &vpd, &ddphi);
vtot += vpd;
- do_dih_fup(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
- f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
+ do_dih_fup<flavor>(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
+ f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
- } /* 223 TOTAL */
+ } /* 223 TOTAL */
return vtot;
}
#endif // GMX_SIMD_HAVE_REAL
+template <BondedKernelFlavor flavor>
real idihs(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
dvdl_term += 0.5*(kB - kA)*dp2 - kk*dphi0*dp;
- do_dih_fup(ai, aj, ak, al, -ddphi, r_ij, r_kj, r_kl, m, n,
- f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
+ do_dih_fup<flavor>(ai, aj, ak, al, -ddphi, r_ij, r_kj, r_kl, m, n,
+ f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
/* 218 TOTAL */
}
}
/*! \brief Computes angle restraints of two different types */
+template <BondedKernelFlavor flavor>
real low_angres(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
}
}
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- t1 = IVEC2IS(dt);
- }
- rvec_inc(fshift[t1], f_i);
- rvec_dec(fshift[CENTRAL], f_i);
- if (!bZAxis)
+ if (computeVirial(flavor))
{
if (g)
{
- ivec_sub(SHIFT_IVEC(g, ak), SHIFT_IVEC(g, al), dt);
- t2 = IVEC2IS(dt);
+ ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
+ t1 = IVEC2IS(dt);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_dec(fshift[CENTRAL], f_i);
+ if (!bZAxis)
+ {
+ if (g)
+ {
+ ivec_sub(SHIFT_IVEC(g, ak), SHIFT_IVEC(g, al), dt);
+ t2 = IVEC2IS(dt);
+ }
+ rvec_inc(fshift[t2], f_k);
+ rvec_dec(fshift[CENTRAL], f_k);
}
- rvec_inc(fshift[t2], f_k);
- rvec_dec(fshift[CENTRAL], f_k);
}
}
}
return vtot; /* 184 / 157 (bZAxis) total */
}
+template <BondedKernelFlavor flavor>
real angres(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- return low_angres(nbonds, forceatoms, forceparams, x, f, fshift, pbc, g,
- lambda, dvdlambda, FALSE);
+ return low_angres<flavor>(nbonds, forceatoms, forceparams, x, f, fshift, pbc, g,
+ lambda, dvdlambda, FALSE);
}
+template <BondedKernelFlavor flavor>
real angresz(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- return low_angres(nbonds, forceatoms, forceparams, x, f, fshift, pbc, g,
- lambda, dvdlambda, TRUE);
+ return low_angres<flavor>(nbonds, forceatoms, forceparams, x, f, fshift, pbc, g,
+ lambda, dvdlambda, TRUE);
}
+template <BondedKernelFlavor flavor>
real dihres(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
{
*dvdlambda += kfac*ddp*((dphiB - dphiA)-(phi0B - phi0A));
}
- do_dih_fup(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
- f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
+ do_dih_fup<flavor>(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
+ f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
}
}
return vtot;
gmx_impl("*** you are using a not implemented function");
}
+template <BondedKernelFlavor flavor>
real restrangles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[ak][m] += f_k[m];
}
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
- }
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
+ }
}
return vtot;
}
+template <BondedKernelFlavor flavor>
real restrdihs(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
rvec_inc(f[ak], f_k);
rvec_inc(f[al], f_l);
-
- /* Updating the fshift forces for the pressure coupling */
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
- t3 = IVEC2IS(dt_lj);
- }
- else if (pbc)
- {
- t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
- }
- else
- {
- t3 = CENTRAL;
- }
-
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
- rvec_inc(fshift[t3], f_l);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ t3 = IVEC2IS(dt_lj);
+ }
+ else if (pbc)
+ {
+ t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
+ }
+ else
+ {
+ t3 = CENTRAL;
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
+ rvec_inc(fshift[t3], f_l);
+ }
}
return vtot;
}
+template <BondedKernelFlavor flavor>
real cbtdihs(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
rvec_inc(f[al], f_l);
- /* Updating the fshift forces for the pressure coupling */
- if (g)
- {
- copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
- t3 = IVEC2IS(dt_lj);
- }
- else if (pbc)
+ if (computeVirial(flavor))
{
- t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
- }
- else
- {
- t3 = CENTRAL;
- }
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ ivec_sub(SHIFT_IVEC(g, al), jt, dt_lj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ t3 = IVEC2IS(dt_lj);
+ }
+ else if (pbc)
+ {
+ t3 = pbc_rvec_sub(pbc, x[al], x[aj], dx_jl);
+ }
+ else
+ {
+ t3 = CENTRAL;
+ }
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
- rvec_inc(fshift[t3], f_l);
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
+ rvec_inc(fshift[t3], f_l);
+ }
}
return vtot;
ddphi = -ddphi*sin_phi; /* 11 */
- do_dih_fup(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
- f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
+ do_dih_fup<flavor>(ai, aj, ak, al, ddphi, r_ij, r_kj, r_kl, m, n,
+ f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
vtot += v;
}
*dvdlambda += dvdl_term;
}
/* Shift forces */
- if (g)
+ if (fshift != nullptr)
{
- copy_ivec(SHIFT_IVEC(g, a1j), jt1);
- ivec_sub(SHIFT_IVEC(g, a1i), jt1, dt1_ij);
- ivec_sub(SHIFT_IVEC(g, a1k), jt1, dt1_kj);
- ivec_sub(SHIFT_IVEC(g, a1l), jt1, dt1_lj);
- t11 = IVEC2IS(dt1_ij);
- t21 = IVEC2IS(dt1_kj);
- t31 = IVEC2IS(dt1_lj);
-
- copy_ivec(SHIFT_IVEC(g, a2j), jt2);
- ivec_sub(SHIFT_IVEC(g, a2i), jt2, dt2_ij);
- ivec_sub(SHIFT_IVEC(g, a2k), jt2, dt2_kj);
- ivec_sub(SHIFT_IVEC(g, a2l), jt2, dt2_lj);
- t12 = IVEC2IS(dt2_ij);
- t22 = IVEC2IS(dt2_kj);
- t32 = IVEC2IS(dt2_lj);
- }
- else if (pbc)
- {
- t31 = pbc_rvec_sub(pbc, x[a1l], x[a1j], h1);
- t32 = pbc_rvec_sub(pbc, x[a2l], x[a2j], h2);
- }
- else
- {
- t31 = CENTRAL;
- t32 = CENTRAL;
- }
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, a1j), jt1);
+ ivec_sub(SHIFT_IVEC(g, a1i), jt1, dt1_ij);
+ ivec_sub(SHIFT_IVEC(g, a1k), jt1, dt1_kj);
+ ivec_sub(SHIFT_IVEC(g, a1l), jt1, dt1_lj);
+ t11 = IVEC2IS(dt1_ij);
+ t21 = IVEC2IS(dt1_kj);
+ t31 = IVEC2IS(dt1_lj);
+
+ copy_ivec(SHIFT_IVEC(g, a2j), jt2);
+ ivec_sub(SHIFT_IVEC(g, a2i), jt2, dt2_ij);
+ ivec_sub(SHIFT_IVEC(g, a2k), jt2, dt2_kj);
+ ivec_sub(SHIFT_IVEC(g, a2l), jt2, dt2_lj);
+ t12 = IVEC2IS(dt2_ij);
+ t22 = IVEC2IS(dt2_kj);
+ t32 = IVEC2IS(dt2_lj);
+ }
+ else if (pbc)
+ {
+ t31 = pbc_rvec_sub(pbc, x[a1l], x[a1j], h1);
+ t32 = pbc_rvec_sub(pbc, x[a2l], x[a2j], h2);
+ }
+ else
+ {
+ t31 = CENTRAL;
+ t32 = CENTRAL;
+ }
- rvec_inc(fshift[t11], f1_i);
- rvec_inc(fshift[CENTRAL], f1_j);
- rvec_inc(fshift[t21], f1_k);
- rvec_inc(fshift[t31], f1_l);
+ rvec_inc(fshift[t11], f1_i);
+ rvec_inc(fshift[CENTRAL], f1_j);
+ rvec_inc(fshift[t21], f1_k);
+ rvec_inc(fshift[t31], f1_l);
- rvec_inc(fshift[t21], f2_i);
- rvec_inc(fshift[CENTRAL], f2_j);
- rvec_inc(fshift[t22], f2_k);
- rvec_inc(fshift[t32], f2_l);
+ rvec_inc(fshift[t21], f2_i);
+ rvec_inc(fshift[CENTRAL], f2_j);
+ rvec_inc(fshift[t22], f2_k);
+ rvec_inc(fshift[t32], f2_l);
+ }
}
return vtot;
}
/* That was 21 flops */
}
+template <BondedKernelFlavor flavor>
real g96bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
return vtot;
}
-/*! \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)
+/* Return value is the angle between the bonds i-j and j-k */
{
real costh;
return costh;
}
+template <BondedKernelFlavor flavor>
real g96angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[ak][m] += f_k[m];
}
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k); /* 9 */
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k); /* 9 */
/* 163 TOTAL */
}
return vtot;
}
+template <BondedKernelFlavor flavor>
real cross_bond_bond(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[ak][m] += f_k[m];
}
- /* Virial stuff */
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k); /* 9 */
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k); /* 9 */
/* 163 TOTAL */
}
return vtot;
}
+template <BondedKernelFlavor flavor>
real cross_bond_angle(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[ak][m] += f_k[m];
}
- /* Virial stuff */
- if (g)
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k); /* 9 */
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k); /* 9 */
/* 163 TOTAL */
}
return vtot;
/* That was 22 flops */
}
+template <BondedKernelFlavor flavor>
real tab_bonds(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
const t_mdatoms gmx_unused *md, t_fcdata *fcd,
int gmx_unused *global_atom_index)
{
- int i, m, ki, ai, aj, type, table;
- real dr, dr2, fbond, vbond, fij, vtot;
+ int i, ki, ai, aj, type, table;
+ real dr, dr2, fbond, vbond, vtot;
rvec dx;
- ivec dt;
vtot = 0.0;
for (i = 0; (i < nbonds); )
}
- vtot += vbond; /* 1*/
- fbond *= gmx::invsqrt(dr2); /* 6 */
- if (g)
- {
- ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
- ki = IVEC2IS(dt);
- }
- for (m = 0; (m < DIM); m++) /* 15 */
- {
- fij = fbond*dx[m];
- f[ai][m] += fij;
- f[aj][m] -= fij;
- fshift[ki][m] += fij;
- fshift[CENTRAL][m] -= fij;
- }
- } /* 62 TOTAL */
+ vtot += vbond; /* 1*/
+ fbond *= gmx::invsqrt(dr2); /* 6 */
+
+ spreadBondForces<flavor>(fbond, dx, ai, aj, f, ki, g, fshift); /* 15 */
+ } /* 62 TOTAL */
return vtot;
}
+template <BondedKernelFlavor flavor>
real tab_angles(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
f[aj][m] += f_j[m];
f[ak][m] += f_k[m];
}
- if (g)
+
+ if (computeVirial(flavor))
{
- copy_ivec(SHIFT_IVEC(g, aj), jt);
+ if (g)
+ {
+ copy_ivec(SHIFT_IVEC(g, aj), jt);
- ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
- ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
- t1 = IVEC2IS(dt_ij);
- t2 = IVEC2IS(dt_kj);
+ ivec_sub(SHIFT_IVEC(g, ai), jt, dt_ij);
+ ivec_sub(SHIFT_IVEC(g, ak), jt, dt_kj);
+ t1 = IVEC2IS(dt_ij);
+ t2 = IVEC2IS(dt_kj);
+ }
+ rvec_inc(fshift[t1], f_i);
+ rvec_inc(fshift[CENTRAL], f_j);
+ rvec_inc(fshift[t2], f_k);
}
- rvec_inc(fshift[t1], f_i);
- rvec_inc(fshift[CENTRAL], f_j);
- rvec_inc(fshift[t2], f_k);
} /* 169 TOTAL */
}
return vtot;
}
+template <BondedKernelFlavor flavor>
real tab_dihs(int nbonds,
const t_iatom forceatoms[], const t_iparams forceparams[],
const rvec x[], rvec4 f[], rvec fshift[],
phi+M_PI, lambda, &vpd, &ddphi);
vtot += vpd;
- do_dih_fup(ai, aj, ak, al, -ddphi, r_ij, r_kj, r_kl, m, n,
- f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
+ do_dih_fup<flavor>(ai, aj, ak, al, -ddphi, r_ij, r_kj, r_kl, m, n,
+ f, fshift, pbc, g, x, t1, t2, t3); /* 112 */
- } /* 227 TOTAL */
+ } /* 227 TOTAL */
return vtot;
}
template<BondedKernelFlavor flavor>
const 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<flavor>, 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<flavor>, eNR_UREY_BRADLEY }, // F_UREY_BRADLEY
- BondedInteractions {quartic_angles, eNR_QANGLES }, // F_QUARTIC_ANGLES
- BondedInteractions {tab_angles, eNR_TABANGLES }, // F_TABANGLES
- BondedInteractions {pdihs<flavor>, eNR_PROPER }, // F_PDIHS
- BondedInteractions {rbdihs<flavor>, eNR_RB }, // F_RBDIHS
- BondedInteractions {restrdihs, eNR_PROPER }, // F_RESTRDIHS
- BondedInteractions {cbtdihs, eNR_RB }, // F_CBTDIHS
- BondedInteractions {rbdihs<flavor>, eNR_FOURDIH }, // F_FOURDIHS
- BondedInteractions {idihs, eNR_IMPROPER }, // F_IDIHS
- BondedInteractions {pdihs<flavor>, 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
+ BondedInteractions {bonds<flavor>, eNR_BONDS }, // F_BONDS
+ BondedInteractions {g96bonds<flavor>, eNR_BONDS }, // F_G96BONDS
+ BondedInteractions {morse_bonds<flavor>, eNR_MORSE }, // F_MORSE
+ BondedInteractions {cubic_bonds<flavor>, eNR_CUBICBONDS }, // F_CUBICBONDS
+ BondedInteractions {unimplemented, -1 }, // F_CONNBONDS
+ BondedInteractions {bonds<flavor>, eNR_BONDS }, // F_HARMONIC
+ BondedInteractions {FENE_bonds<flavor>, eNR_FENEBONDS }, // F_FENEBONDS
+ BondedInteractions {tab_bonds<flavor>, eNR_TABBONDS }, // F_TABBONDS
+ BondedInteractions {tab_bonds<flavor>, eNR_TABBONDS }, // F_TABBONDSNC
+ BondedInteractions {restraint_bonds<flavor>, eNR_RESTRBONDS }, // F_RESTRBONDS
+ BondedInteractions {angles<flavor>, eNR_ANGLES }, // F_ANGLES
+ BondedInteractions {g96angles<flavor>, eNR_ANGLES }, // F_G96ANGLES
+ BondedInteractions {restrangles<flavor>, eNR_ANGLES }, // F_RESTRANGLES
+ BondedInteractions {linear_angles<flavor>, eNR_ANGLES }, // F_LINEAR_ANGLES
+ BondedInteractions {cross_bond_bond<flavor>, eNR_CROSS_BOND_BOND }, // F_CROSS_BOND_BONDS
+ BondedInteractions {cross_bond_angle<flavor>, eNR_CROSS_BOND_ANGLE }, // F_CROSS_BOND_ANGLES
+ BondedInteractions {urey_bradley<flavor>, eNR_UREY_BRADLEY }, // F_UREY_BRADLEY
+ BondedInteractions {quartic_angles<flavor>, eNR_QANGLES }, // F_QUARTIC_ANGLES
+ BondedInteractions {tab_angles<flavor>, eNR_TABANGLES }, // F_TABANGLES
+ BondedInteractions {pdihs<flavor>, eNR_PROPER }, // F_PDIHS
+ BondedInteractions {rbdihs<flavor>, eNR_RB }, // F_RBDIHS
+ BondedInteractions {restrdihs<flavor>, eNR_PROPER }, // F_RESTRDIHS
+ BondedInteractions {cbtdihs<flavor>, eNR_RB }, // F_CBTDIHS
+ BondedInteractions {rbdihs<flavor>, eNR_FOURDIH }, // F_FOURDIHS
+ BondedInteractions {idihs<flavor>, eNR_IMPROPER }, // F_IDIHS
+ BondedInteractions {pdihs<flavor>, eNR_IMPROPER }, // F_PIDIHS
+ BondedInteractions {tab_dihs<flavor>, 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<flavor>, eNR_POLARIZE }, // F_POLARIZATION
+ BondedInteractions {water_pol<flavor>, eNR_WPOL }, // F_WATER_POL
+ BondedInteractions {thole_pol<flavor>, eNR_THOLE }, // F_THOLE_POL
+ BondedInteractions {anharm_polarize<flavor>, 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<flavor>, eNR_ANGRES }, // F_ANGRES
+ BondedInteractions {angresz<flavor>, eNR_ANGRESZ }, // F_ANGRESZ
+ BondedInteractions {dihres<flavor>, 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
};
/*! \brief List of instantiated BondedInteractions list */
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff