These were orphaned in pre-4.6 times, with an argument that an
architecture may appear where these may be necessary. Since that has
not happened in two years, and the whole group kernels are scheduled for
removal, it is unlikely they ever get used again, either.
Change-Id: Ie8e9c12110a889d9b1ed80125feb1ab7de4483cc
/* Binary directory for the build */
#cmakedefine CMAKE_BINARY_DIR "@CMAKE_BINARY_DIR@"
/* Binary directory for the build */
#cmakedefine CMAKE_BINARY_DIR "@CMAKE_BINARY_DIR@"
-/* Turn off water-water neighborlist optimization only - not used right now */
-#cmakedefine DISABLE_WATERWATER_NLIST
-
-/* Turn off all water neighborlist optimization - not used right now */
-#cmakedefine DISABLE_WATER_NLIST
-
/* IEEE754 floating-point format. Memory layout is defined by macros
* GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER and GMX_IEEE754_BIG_ENDIAN_WORD_ORDER.
*/
/* IEEE754 floating-point format. Memory layout is defined by macros
* GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER and GMX_IEEE754_BIG_ENDIAN_WORD_ORDER.
*/
-#ifdef DISABLE_WATER_NLIST
- bestsol = esolNO;
-#endif
-
fr->nWatMol = 0;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
fr->nWatMol = 0;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
/* Did we get the solvent loops so we can use optimized water kernels? */
if (nbl->nlist_sr[eNL_VDWQQ_WATER].kernelptr_vf == NULL
|| nbl->nlist_sr[eNL_QQ_WATER].kernelptr_vf == NULL
/* Did we get the solvent loops so we can use optimized water kernels? */
if (nbl->nlist_sr[eNL_VDWQQ_WATER].kernelptr_vf == NULL
|| nbl->nlist_sr[eNL_QQ_WATER].kernelptr_vf == NULL
-#ifndef DISABLE_WATERWATER_NLIST
|| nbl->nlist_sr[eNL_VDWQQ_WATERWATER].kernelptr_vf == NULL
|| nbl->nlist_sr[eNL_VDWQQ_WATERWATER].kernelptr_vf == NULL
- || nbl->nlist_sr[eNL_QQ_WATERWATER].kernelptr_vf == NULL
-#endif
- )
+ || nbl->nlist_sr[eNL_QQ_WATERWATER].kernelptr_vf == NULL)
{
fr->solvent_opt = esolNO;
if (log != NULL)
{
fr->solvent_opt = esolNO;
if (log != NULL)
- vdwc = &nlist[eNL_VDWQQ_WATER];
- vdw = &nlist[eNL_VDW];
- coul = &nlist[eNL_QQ_WATER];
-#ifndef DISABLE_WATERWATER_NLIST
+ vdwc = &nlist[eNL_VDWQQ_WATER];
+ vdw = &nlist[eNL_VDW];
+ coul = &nlist[eNL_QQ_WATER];
vdwc_ww = &nlist[eNL_VDWQQ_WATERWATER];
coul_ww = &nlist[eNL_QQ_WATERWATER];
vdwc_ww = &nlist[eNL_VDWQQ_WATERWATER];
coul_ww = &nlist[eNL_QQ_WATERWATER];
if (bDoCoul && bDoVdW)
{
new_i_nblist(vdwc, i_atom, shift, gid);
if (bDoCoul && bDoVdW)
{
new_i_nblist(vdwc, i_atom, shift, gid);
-#ifndef DISABLE_WATERWATER_NLIST
new_i_nblist(vdwc_ww, i_atom, shift, gid);
new_i_nblist(vdwc_ww, i_atom, shift, gid);
if (bDoCoul)
{
new_i_nblist(coul, i_atom, shift, gid);
if (bDoCoul)
{
new_i_nblist(coul, i_atom, shift, gid);
-#ifndef DISABLE_WATERWATER_NLIST
new_i_nblist(coul_ww, i_atom, shift, gid);
new_i_nblist(coul_ww, i_atom, shift, gid);
}
/* Loop over the j charge groups */
for (j = 0; (j < nj); j++)
}
/* Loop over the j charge groups */
for (j = 0; (j < nj); j++)
-#ifdef DISABLE_WATERWATER_NLIST
- /* Add entries for the three atoms - only do VdW if we need to */
- if (!bDoVdW)
- {
- add_j_to_nblist(coul, jj0, bLR);
- }
- else
- {
- add_j_to_nblist(vdwc, jj0, bLR);
- }
- add_j_to_nblist(coul, jj0+1, bLR);
- add_j_to_nblist(coul, jj0+2, bLR);
-#else
/* One entry for the entire water-water interaction */
if (!bDoVdW)
{
/* One entry for the entire water-water interaction */
if (!bDoVdW)
{
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
}
}
else if (iwater == esolTIP4P && jwater == esolTIP4P)
}
}
else if (iwater == esolTIP4P && jwater == esolTIP4P)
-#ifdef DISABLE_WATERWATER_NLIST
- /* Add entries for the four atoms - only do VdW if we need to */
- if (bDoVdW)
- {
- add_j_to_nblist(vdw, jj0, bLR);
- }
- add_j_to_nblist(coul, jj0+1, bLR);
- add_j_to_nblist(coul, jj0+2, bLR);
- add_j_to_nblist(coul, jj0+3, bLR);
-#else
/* One entry for the entire water-water interaction */
if (!bDoVdW)
{
/* One entry for the entire water-water interaction */
if (!bDoVdW)
{
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
close_i_nblist(vdw);
close_i_nblist(coul);
close_i_nblist(vdwc);
close_i_nblist(vdw);
close_i_nblist(coul);
close_i_nblist(vdwc);
-#ifndef DISABLE_WATERWATER_NLIST
close_i_nblist(coul_ww);
close_i_nblist(vdwc_ww);
close_i_nblist(coul_ww);
close_i_nblist(vdwc_ww);