Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / gmxana / geminate.c

diff --git a/src/gromacs/gmxana/geminate.c b/src/gromacs/gmxana/geminate.c
index 79dc949fd34513b316c3684b7de219dde6fb8751..2b8603dfe68e59f02168eec0086eaf6f975c277e 100644 (file)
--- a/src/gromacs/gmxana/geminate.c
+++ b/src/gromacs/gmxana/geminate.c
@@ -32,18 +32,18 @@
  * 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 "gromacs/utility/smalloc.h"
-#include "vec.h"
 #include "geminate.h"
 
-#include "gromacs/legacyheaders/gmx_fatal.h"
+#include <math.h>
+#include <stdlib.h>
+
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/gmxomp.h"
+#include "gromacs/utility/smalloc.h"
 
 static void missing_code_message()
 {
@@ -716,10 +716,10 @@ extern void fixGemACF(double *ct, int len)
     bBad = FALSE;
 
     /* An acf of binary data must be one at t=0. */
-    if (abs(ct[0]-1.0) > 1e-6)
+    if (fabs(ct[0]-1.0) > 1e-6)
     {
         ct[0] = 1.0;
-        fprintf(stderr, "|ct[0]-1.0| = %1.6d. Setting ct[0] to 1.0.\n", abs(ct[0]-1.0));
+        fprintf(stderr, "|ct[0]-1.0| = %1.6f. Setting ct[0] to 1.0.\n", fabs(ct[0]-1.0));
     }
 
     for (i = 0; i < len; i++)