Fix ICC warnings

[alexxy/gromacs.git] / src / gromacs / tools / compare.c

diff --git a/src/gromacs/tools/compare.c b/src/gromacs/tools/compare.c
index fd2297792588e6a62d3cc01df957219ff60752e8..89038a4c244c72818f46900fcee9d3809f47a4cd 100644 (file)
--- a/src/gromacs/tools/compare.c
+++ b/src/gromacs/tools/compare.c
@@ -35,26 +35,23 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 /* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
 
 #include <math.h>
 #include <stdio.h>
 #include <string.h>
-#include "main.h"
-#include "macros.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/fileio/futil.h"
-#include "sysstuff.h"
-#include "txtdump.h"
-#include "gmx_fatal.h"
-#include "names.h"
+
+#include "gromacs/fileio/enxio.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
-#include "gromacs/fileio/enxio.h"
-#include "mtop_util.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
 
 static void cmp_int(FILE *fp, const char *s, int index, int i1, int i2)
 {
@@ -89,11 +86,11 @@ static void cmp_us(FILE *fp, const char *s, int index, unsigned short i1, unsign
     {
         if (index != -1)
         {
-            fprintf(fp, "%s[%d] (%u - %u)\n", s, index, i1, i2);
+            fprintf(fp, "%s[%d] (%hu - %hu)\n", s, index, i1, i2);
         }
         else
         {
-            fprintf(fp, "%s (%u - %u)\n", s, i1, i2);
+            fprintf(fp, "%s (%hu - %hu)\n", s, i1, i2);
         }
     }
 }
@@ -725,7 +722,7 @@ static void cmp_fepvals(FILE *fp, t_lambda *fep1, t_lambda *fep2, real ftol, rea
     cmp_int(fp, "inputrec->fepvals->sc_power", -1, fep1->sc_power, fep2->sc_power);
     cmp_real(fp, "inputrec->fepvals->sc_r_power", -1, fep1->sc_r_power, fep2->sc_r_power, ftol, abstol);
     cmp_real(fp, "inputrec->fepvals->sc_sigma", -1, fep1->sc_sigma, fep2->sc_sigma, ftol, abstol);
-    cmp_bool(fp, "inputrec->fepvals->bPrintEnergy", -1, fep1->bPrintEnergy, fep1->bPrintEnergy);
+    cmp_int(fp, "inputrec->fepvals->edHdLPrintEnergy", -1, fep1->edHdLPrintEnergy, fep1->edHdLPrintEnergy);
     cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
     cmp_int(fp, "inputrec->separate_dhdl_file", -1, fep1->separate_dhdl_file, fep2->separate_dhdl_file);
     cmp_int(fp, "inputrec->dhdl_derivatives", -1, fep1->dhdl_derivatives, fep2->dhdl_derivatives);
@@ -1070,7 +1067,14 @@ void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
     }
     if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
     {
-        cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
+        if (bRMSD)
+        {
+            cmp_rvecs(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
+        }
+        else
+        {
+            cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
+        }
     }
     if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
     {