Remove unnecessary config.h includes

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readpull.c

diff --git a/src/gromacs/gmxpreprocess/readpull.c b/src/gromacs/gmxpreprocess/readpull.c
index a396bf2d81b1520e284bd62cce654094d29f6b4d..70e484aae63279fb7f477931370eb21cab1119de 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.c
+++ b/src/gromacs/gmxpreprocess/readpull.c
@@ -34,28 +34,23 @@
  * 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 <string.h>
 #include <stdlib.h>
-#include "sysstuff.h"
-#include "princ.h"
-#include "gromacs/fileio/futil.h"
-#include "vec.h"
-#include "smalloc.h"
-#include "typedefs.h"
-#include "names.h"
-#include "gmx_fatal.h"
-#include "macros.h"
-#include "index.h"
-#include "symtab.h"
-#include "readinp.h"
+
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/readinp.h"
 #include "readir.h"
-#include <string.h>
-#include "mdatoms.h"
-#include "pbc.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/pbcutil/pbc.h"
 #include "gromacs/pulling/pull.h"
 
 
@@ -148,7 +143,7 @@ char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
     RTYPE("pull-r1",          pull->cyl_r1, 1.0);
     CTYPE("Switch from r1 to r0 in case of dynamic reaction force");
     RTYPE("pull-r0",          pull->cyl_r0, 1.5);
-    RTYPE("pull_constr_tol",  pull->constr_tol, 1E-6);
+    RTYPE("pull-constr-tol",  pull->constr_tol, 1E-6);
     EETYPE("pull-start",      *bStart, yesno_names);
     EETYPE("pull-print-reference", pull->bPrintRef, yesno_names);
     ITYPE("pull-nstxout",     pull->nstxout, 10);
@@ -251,6 +246,11 @@ void make_pull_groups(t_pull *pull,
     {
         pgrp = &pull->group[g];
 
+        if (strcmp(pgnames[g], "") == 0)
+        {
+            gmx_fatal(FARGS, "Group pull_group%d required by grompp was undefined.", g);
+        }
+
         ig        = search_string(pgnames[g], grps->nr, gnames);
         pgrp->nat = grps->index[ig+1] - grps->index[ig];