Merge branch 'master' into pygromacs

[alexxy/gromacs.git] / src / gromacs / gmxlib / nrnb.cpp

diff --git a/src/gromacs/gmxlib/nrnb.c b/src/gromacs/gmxlib/nrnb.cpp
similarity index 96%
rename from src/gromacs/gmxlib/nrnb.c
rename to src/gromacs/gmxlib/nrnb.cpp
index 5007d2aab3e5e4e8976d69141233369977528591..33a877a347cefc67954adc7f19019b5bf36e3632 100644 (file)
--- a/src/gromacs/gmxlib/nrnb.c
+++ b/src/gromacs/gmxlib/nrnb.cpp
@@ -38,8 +38,10 @@
 
 #include "gromacs/legacyheaders/nrnb.h"
 
-#include <stdlib.h>
-#include <string.h>
+#include <cstdlib>
+#include <cstring>
+
+#include <algorithm>
 
 #include "gromacs/legacyheaders/macros.h"
 #include "gromacs/legacyheaders/names.h"
@@ -208,13 +210,13 @@ static void pr_difftime(FILE *out, double dt)
     int        ndays, nhours, nmins, nsecs;
     gmx_bool   bPrint, bPrinted;
 
-    ndays    = dt/(24*3600);
+    ndays    = static_cast<int>(dt/(24*3600));
     dt       = dt-24*3600*ndays;
-    nhours   = dt/3600;
+    nhours   = static_cast<int>(dt/3600);
     dt       = dt-3600*nhours;
-    nmins    = dt/60;
+    nmins    = static_cast<int>(dt/60);
     dt       = dt-nmins*60;
-    nsecs    = dt;
+    nsecs    = static_cast<int>(dt);
     bPrint   = (ndays > 0);
     bPrinted = bPrint;
     if (bPrint)
@@ -331,19 +333,19 @@ void print_flop(FILE *out, t_nrnb *nrnb, double *nbfs, double *mflop)
     *nbfs = 0.0;
     for (i = 0; (i < eNR_NBKERNEL_ALLVSALLGB); i++)
     {
-        if (strstr(nbdata[i].name, "W3-W3") != NULL)
+        if (std::strstr(nbdata[i].name, "W3-W3") != NULL)
         {
             *nbfs += 9e-6*nrnb->n[i];
         }
-        else if (strstr(nbdata[i].name, "W3") != NULL)
+        else if (std::strstr(nbdata[i].name, "W3") != NULL)
         {
             *nbfs += 3e-6*nrnb->n[i];
         }
-        else if (strstr(nbdata[i].name, "W4-W4") != NULL)
+        else if (std::strstr(nbdata[i].name, "W4-W4") != NULL)
         {
             *nbfs += 10e-6*nrnb->n[i];
         }
-        else if (strstr(nbdata[i].name, "W4") != NULL)
+        else if (std::strstr(nbdata[i].name, "W4") != NULL)
         {
             *nbfs += 4e-6*nrnb->n[i];
         }
@@ -536,13 +538,13 @@ static double pr_av(FILE *log, t_commrec *cr,
         for (i = 0; (i < cr->nnodes); i++)
         {
             dperc = (100.0*ftot[i])/fav;
-            unb   = max(unb, dperc);
-            perc  = dperc;
+            unb   = std::max(unb, dperc);
+            perc  = static_cast<int>(dperc);
             fprintf(log, "%3d ", perc);
         }
         if (unb > 0)
         {
-            perc = 10000.0/unb;
+            perc = static_cast<int>(10000.0/unb);
             fprintf(log, "%6d%%\n\n", perc);
         }
         else
@@ -585,7 +587,7 @@ void pr_load(FILE *log, t_commrec *cr, t_nrnb nrnb[])
     }
     for (j = 0; (j < eNRNB); j++)
     {
-        av->n[j] = av->n[j]/(double)(cr->nnodes - cr->npmenodes);
+        av->n[j] = av->n[j]/static_cast<double>(cr->nnodes - cr->npmenodes);
     }
 
     fprintf(log, "\nDetailed load balancing info in percentage of average\n");
@@ -612,13 +614,13 @@ void pr_load(FILE *log, t_commrec *cr, t_nrnb nrnb[])
             for (i = 0; (i < cr->nnodes); i++)
             {
                 dperc = (100.0*nrnb[i].n[j])/av->n[j];
-                unb   = max(unb, dperc);
-                perc  = dperc;
+                unb   = std::max(unb, dperc);
+                perc  = static_cast<int>(dperc);
                 fprintf(log, "%3d ", perc);
             }
             if (unb > 0)
             {
-                perc = 10000.0/unb;
+                perc = static_cast<int>(10000.0/unb);
                 fprintf(log, "%6d%%\n", perc);
             }
             else