From a2364f4f05c2efe487e1a12015fb2bae8a217d5f Mon Sep 17 00:00:00 2001 From: Teemu Murtola Date: Tue, 19 Aug 2014 06:05:01 +0300 Subject: [PATCH] Remove unused config.h defines 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 --- src/config.h.cmakein | 6 ----- src/gromacs/mdlib/forcerec.c | 4 ---- src/gromacs/mdlib/ns.c | 44 ++++-------------------------------- 3 files changed, 4 insertions(+), 50 deletions(-) diff --git a/src/config.h.cmakein b/src/config.h.cmakein index 8a18d942b2..3b48fc0342 100644 --- a/src/config.h.cmakein +++ b/src/config.h.cmakein @@ -61,12 +61,6 @@ /* 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. */ diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c index 7f57b28083..5be156dd7c 100644 --- a/src/gromacs/mdlib/forcerec.c +++ b/src/gromacs/mdlib/forcerec.c @@ -585,10 +585,6 @@ check_solvent(FILE * fp, bestsol = esolNO; } -#ifdef DISABLE_WATER_NLIST - bestsol = esolNO; -#endif - fr->nWatMol = 0; for (mb = 0; mb < mtop->nmolblock; mb++) { diff --git a/src/gromacs/mdlib/ns.c b/src/gromacs/mdlib/ns.c index f9ec98676e..c48134c8d5 100644 --- a/src/gromacs/mdlib/ns.c +++ b/src/gromacs/mdlib/ns.c @@ -289,11 +289,8 @@ void init_neighbor_list(FILE *log, t_forcerec *fr, int homenr) /* 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_QQ_WATERWATER].kernelptr_vf == NULL -#endif - ) + || nbl->nlist_sr[eNL_QQ_WATERWATER].kernelptr_vf == NULL) { fr->solvent_opt = esolNO; if (log != NULL) @@ -666,13 +663,11 @@ put_in_list_at(gmx_bool bHaveVdW[], if (iwater != esolNO) { - 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]; -#endif } else { @@ -692,9 +687,7 @@ put_in_list_at(gmx_bool bHaveVdW[], if (bDoCoul && bDoVdW) { new_i_nblist(vdwc, i_atom, shift, gid); -#ifndef DISABLE_WATERWATER_NLIST new_i_nblist(vdwc_ww, i_atom, shift, gid); -#endif } if (bDoVdW) { @@ -703,9 +696,7 @@ put_in_list_at(gmx_bool bHaveVdW[], if (bDoCoul) { new_i_nblist(coul, i_atom, shift, gid); -#ifndef DISABLE_WATERWATER_NLIST new_i_nblist(coul_ww, i_atom, shift, gid); -#endif } /* Loop over the j charge groups */ for (j = 0; (j < nj); j++) @@ -730,19 +721,6 @@ put_in_list_at(gmx_bool bHaveVdW[], } else { -#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) { @@ -752,7 +730,6 @@ put_in_list_at(gmx_bool bHaveVdW[], { add_j_to_nblist(vdwc_ww, jj0, bLR); } -#endif } } else if (iwater == esolTIP4P && jwater == esolTIP4P) @@ -765,16 +742,6 @@ put_in_list_at(gmx_bool bHaveVdW[], } else { -#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) { @@ -784,7 +751,6 @@ put_in_list_at(gmx_bool bHaveVdW[], { add_j_to_nblist(vdwc_ww, jj0, bLR); } -#endif } } else @@ -845,10 +811,8 @@ put_in_list_at(gmx_bool bHaveVdW[], 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); -#endif } else { -- 2.22.0