*/
#include "gmxpre.h"
-#include "config.h"
+#include "gromacs/legacyheaders/ns.h"
#include <math.h>
#include <stdlib.h>
#include <string.h>
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/force.h"
#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/math/utilities.h"
-#include "gromacs/math/vec.h"
-#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/names.h"
#include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/nsgrid.h"
-#include "gromacs/legacyheaders/force.h"
#include "gromacs/legacyheaders/nonbonded.h"
-#include "gromacs/legacyheaders/ns.h"
-#include "gromacs/legacyheaders/names.h"
#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/nsgrid.h"
#include "gromacs/legacyheaders/txtdump.h"
-#include "gromacs/topology/mtop_util.h"
-
-#include "gromacs/legacyheaders/domdec.h"
-#include "adress.h"
-
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/utilities.h"
+#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
+#include "adress.h"
+
/*
* E X C L U S I O N H A N D L I N G
*/
/* 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)
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
{
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)
{
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++)
}
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)
{
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
-#endif
}
}
else if (iwater == esolTIP4P && jwater == esolTIP4P)
}
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)
{
{
add_j_to_nblist(vdwc_ww, jj0, bLR);
}
-#endif
}
}
else
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
{