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 d44c2d9197158a876308af7c6b80f177f6c0e956..89038a4c244c72818f46900fcee9d3809f47a4cd 100644 (file)
--- a/src/gromacs/tools/compare.c
+++ b/src/gromacs/tools/compare.c
@@ -35,24 +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 "macros.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/utility/futil.h"
-#include "txtdump.h"
-#include "gromacs/utility/fatalerror.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)
 {
@@ -87,11 +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);
         }
     }
 }
@@ -723,7 +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);
@@ -751,10 +750,8 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_int(fp, "inputrec->cutoff_scheme", -1, ir1->cutoff_scheme, ir2->cutoff_scheme);
     cmp_int(fp, "inputrec->ns_type", -1, ir1->ns_type, ir2->ns_type);
     cmp_int(fp, "inputrec->nstlist", -1, ir1->nstlist, ir2->nstlist);
-    cmp_int(fp, "inputrec->ndelta", -1, ir1->ndelta, ir2->ndelta);
     cmp_int(fp, "inputrec->nstcomm", -1, ir1->nstcomm, ir2->nstcomm);
     cmp_int(fp, "inputrec->comm_mode", -1, ir1->comm_mode, ir2->comm_mode);
-    cmp_int(fp, "inputrec->nstcheckpoint", -1, ir1->nstcheckpoint, ir2->nstcheckpoint);
     cmp_int(fp, "inputrec->nstlog", -1, ir1->nstlog, ir2->nstlog);
     cmp_int(fp, "inputrec->nstxout", -1, ir1->nstxout, ir2->nstxout);
     cmp_int(fp, "inputrec->nstvout", -1, ir1->nstvout, ir2->nstvout);
@@ -773,7 +770,6 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_real(fp, "inputrec->ewald_rtol", -1, ir1->ewald_rtol, ir2->ewald_rtol, ftol, abstol);
     cmp_int(fp, "inputrec->ewald_geometry", -1, ir1->ewald_geometry, ir2->ewald_geometry);
     cmp_real(fp, "inputrec->epsilon_surface", -1, ir1->epsilon_surface, ir2->epsilon_surface, ftol, abstol);
-    cmp_int(fp, "inputrec->bOptFFT", -1, ir1->bOptFFT, ir2->bOptFFT);
     cmp_int(fp, "inputrec->bContinuation", -1, ir1->bContinuation, ir2->bContinuation);
     cmp_int(fp, "inputrec->bShakeSOR", -1, ir1->bShakeSOR, ir2->bShakeSOR);
     cmp_int(fp, "inputrec->etc", -1, ir1->etc, ir2->etc);
@@ -855,7 +851,6 @@ static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol,
     cmp_real(fp, "inputrec->orires_fc", -1, ir1->orires_fc, ir2->orires_fc, ftol, abstol);
     cmp_real(fp, "inputrec->orires_tau", -1, ir1->orires_tau, ir2->orires_tau, ftol, abstol);
     cmp_int(fp, "inputrec->nstorireout", -1, ir1->nstorireout, ir2->nstorireout);
-    cmp_real(fp, "inputrec->dihre_fc", -1, ir1->dihre_fc, ir2->dihre_fc, ftol, abstol);
     cmp_real(fp, "inputrec->em_stepsize", -1, ir1->em_stepsize, ir2->em_stepsize, ftol, abstol);
     cmp_real(fp, "inputrec->em_tol", -1, ir1->em_tol, ir2->em_tol, ftol, abstol);
     cmp_int(fp, "inputrec->niter", -1, ir1->niter, ir2->niter);
@@ -1072,7 +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))
     {