Sort all includes in src/gromacs

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

diff --git a/src/gromacs/mdlib/qm_orca.c b/src/gromacs/mdlib/qm_orca.c
index 7b58d28c20f9e7a06253464bb0495b7e88843f41..11ddfd325b901c82b2b25aa211aa228f59c9546b 100644 (file)
--- a/src/gromacs/mdlib/qm_orca.c
+++ b/src/gromacs/mdlib/qm_orca.c
@@ -34,34 +34,27 @@
  * 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 "typedefs.h"
-#include "macros.h"
-#include "gromacs/utility/smalloc.h"
-#include "physics.h"
-#include "macros.h"
-#include "vec.h"
-#include "force.h"
-#include "invblock.h"
-#include "gromacs/fileio/confio.h"
-#include "names.h"
-#include "network.h"
-#include "pbc.h"
-#include "ns.h"
-#include "nrnb.h"
-#include "bondf.h"
-#include "mshift.h"
-#include "txtdump.h"
-#include "qmmm.h"
 #include <stdio.h>
+#include <stdlib.h>
 #include <string.h>
+
+#include "gromacs/fileio/confio.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
 #include "gromacs/utility/fatalerror.h"
-#include "typedefs.h"
-#include <stdlib.h>
+#include "gromacs/utility/smalloc.h"
 
 /* ORCA interface routines */
 
@@ -71,7 +64,7 @@ void init_orca(t_QMrec *qm)
     snew(buf, 200);
 
     /* ORCA settings on the system */
-    buf = getenv("BASENAME");
+    buf = getenv("GMX_QM_ORCA_BASENAME");
     if (buf)
     {
         snew(qm->orca_basename, 200);
@@ -79,12 +72,12 @@ void init_orca(t_QMrec *qm)
     }
     else
     {
-        gmx_fatal(FARGS, "$BASENAME not set\n");
+        gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
     }
 
     /* ORCA directory on the system */
     snew(buf, 200);
-    buf = getenv("ORCA_PATH");
+    buf = getenv("GMX_ORCA_PATH");
 
     if (buf)
     {
@@ -93,7 +86,7 @@ void init_orca(t_QMrec *qm)
     }
     else
     {
-        gmx_fatal(FARGS, "$ORCA_PATH not set, check manual\n");
+        gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
     }
 
     fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);