Sort all includes in src/gromacs

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

diff --git a/src/gromacs/mdlib/shellfc.c b/src/gromacs/mdlib/shellfc.c
index 7c1f8679f44741ccb1d2d16ad8c5842106623e89..ce00047a385e027f53baf857f9d1c25cd3b244df 100644 (file)
--- a/src/gromacs/mdlib/shellfc.c
+++ b/src/gromacs/mdlib/shellfc.c
@@ -34,31 +34,33 @@
  * 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 "gromacs/legacyheaders/shellfc.h"
 
+#include <stdlib.h>
 #include <string.h>
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "gromacs/utility/smalloc.h"
-#include "gmx_fatal.h"
-#include "vec.h"
-#include "txtdump.h"
-#include "force.h"
-#include "mdrun.h"
-#include "mdatoms.h"
-#include "vsite.h"
-#include "network.h"
-#include "names.h"
-#include "constr.h"
-#include "domdec.h"
-#include "physics.h"
-#include "shellfc.h"
-#include "mtop_util.h"
-#include "chargegroup.h"
-#include "macros.h"
 
+#include "gromacs/legacyheaders/chargegroup.h"
+#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 typedef struct {
     int     nnucl;
@@ -890,11 +892,11 @@ static void init_adir(FILE *log, gmx_shellfc_t shfc,
             }
         }
     }
-    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
+    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, 1.0, md,
               x, xnold-start, NULL, bMolPBC, box,
               lambda[efptBONDED], &(dvdlambda[efptBONDED]),
               NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
-    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
+    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, 1.0, md,
               x, xnew-start, NULL, bMolPBC, box,
               lambda[efptBONDED], &(dvdlambda[efptBONDED]),
               NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
@@ -911,7 +913,7 @@ static void init_adir(FILE *log, gmx_shellfc_t shfc,
     }
 
     /* Project the acceleration on the old bond directions */
-    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, md,
+    constrain(log, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, 1.0, md,
               x_old, xnew-start, acc_dir, bMolPBC, box,
               lambda[efptBONDED], &(dvdlambda[efptBONDED]),
               NULL, NULL, nrnb, econqDeriv_FlexCon, FALSE, 0, 0);