Remove unnecessary config.h includes

[alexxy/gromacs.git] / src / gromacs / mdlib / genborn_allvsall_sse2_double.c

diff --git a/src/gromacs/mdlib/genborn_allvsall_sse2_double.c b/src/gromacs/mdlib/genborn_allvsall_sse2_double.c
index bcfea3c33873e3eb995bc894fbc95502af8efe0b..4816c101337fd7aacb534e747e6f3077fa2e69c0 100644 (file)
--- a/src/gromacs/mdlib/genborn_allvsall_sse2_double.c
+++ b/src/gromacs/mdlib/genborn_allvsall_sse2_double.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2009, The GROMACS Development Team.
- * Copyright (c) 2012, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -34,24 +34,21 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
 
 #include <math.h>
-#include "types/simple.h"
+#include "gromacs/legacyheaders/types/simple.h"
 
-#include "vec.h"
-#include "smalloc.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/smalloc.h"
 
-#include "partdec.h"
-#include "network.h"
-#include "physics.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/genborn.h"
 #include "genborn_allvsall.h"
 
 
-#if 0 && defined (GMX_X86_SSE2)
+#if 0 && defined (GMX_SIMD_X86_SSE2_OR_HIGHER)
 
 #include <gmx_sse2_double.h>
 
@@ -725,7 +722,7 @@ genborn_allvsall_setup(gmx_allvsallgb2_data_t     **  p_aadata,
         aadata->fz_align[i] = 0.0;
     }
 
-    setup_gb_exclusions_and_indices(aadata, top->idef.il, mdatoms->start, mdatoms->start+mdatoms->homenr, mdatoms->nr,
+    setup_gb_exclusions_and_indices(aadata, top->idef.il, 0, mdatoms->homenr, mdatoms->nr,
                                     bInclude12, bInclude13, bInclude14);
 }
 
@@ -804,8 +801,8 @@ genborn_allvsall_calc_still_radii_sse2_double(t_forcerec   *           fr,
     __m128d                 still_p4_SSE, still_p5inv_SSE, still_pip5_SSE;
 
     natoms              = mdatoms->nr;
-    ni0                 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
-    ni1                 = mdatoms->start+mdatoms->homenr;
+    ni0                 = 0;
+    ni1                 = mdatoms->homenr;
 
     n = 0;
 
@@ -1172,11 +1169,7 @@ genborn_allvsall_calc_still_radii_sse2_double(t_forcerec   *           fr,
         work[i-natoms] += work[i];
     }
 
-    /* Parallel summations */
-    if (PARTDECOMP(cr))
-    {
-        gmx_sum(natoms, work, cr);
-    }
+    /* Parallel summations would go here if ever implemented with DD */
 
     factor  = 0.5 * ONE_4PI_EPS0;
     /* Calculate the radii - should we do all atoms, or just our local ones? */
@@ -1271,8 +1264,8 @@ genborn_allvsall_calc_hct_obc_radii_sse2_double(t_forcerec   *           fr,
     __m128d                 doffset_SSE, tmpSSE;
 
     natoms              = mdatoms->nr;
-    ni0                 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
-    ni1                 = mdatoms->start+mdatoms->homenr;
+    ni0                 = 0;
+    ni1                 = mdatoms->homenr;
 
     n = 0;
 
@@ -2229,12 +2222,7 @@ genborn_allvsall_calc_hct_obc_radii_sse2_double(t_forcerec   *           fr,
         work[i] += work[natoms+i];
     }
 
-    /* Parallel summations */
-
-    if (PARTDECOMP(cr))
-    {
-        gmx_sum(natoms, work, cr);
-    }
+    /* Parallel summations would go here if ever implemented in DD */
 
     if (gb_algorithm == egbHCT)
     {
@@ -2347,8 +2335,8 @@ genborn_allvsall_calc_chainrule_sse2_double(t_forcerec   *           fr,
     __m128d                 t1, t2, tmpSSE;
 
     natoms              = mdatoms->nr;
-    ni0                 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
-    ni1                 = mdatoms->start+mdatoms->homenr;
+    ni0                 = 0;
+    ni1                 = mdatoms->homenr;
 
     aadata = (gmx_allvsallgb2_data_t *)paadata;