added Verlet scheme and NxN non-bonded functionality

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

diff --git a/src/mdlib/iteratedconstraints.c b/src/mdlib/iteratedconstraints.c
index 4fcf8a7e7501784f1166c38a4072907539446d60..6a4a21532f7bbcb620867a16981d983885d2fbc6 100644 (file)
--- a/src/mdlib/iteratedconstraints.c
+++ b/src/mdlib/iteratedconstraints.c
@@ -37,9 +37,12 @@
 #include <config.h>
 #endif
 
+#include <math.h>
 #include "typedefs.h"
 #include "gmx_fatal.h"
 #include "mdrun.h"
+#include "md_support.h"
+#include "types/iteratedconstraints.h"
 
 #ifdef GMX_DOUBLE
 #define CONVERGEITER  0.000000001
@@ -96,7 +99,6 @@ gmx_bool done_iterating(const t_commrec *cr,FILE *fplog, int nsteps, gmx_iterate
        practice. Generally, 3-5 iterations will be sufficient */
 
     real relerr,err,xmin;
-    char buf[256];
     int i;
     gmx_bool incycle;
     
@@ -200,8 +202,7 @@ gmx_bool done_iterating(const t_commrec *cr,FILE *fplog, int nsteps, gmx_iterate
                     /* how many close calls have we had?  If less than a few, we're OK */
                     if (iterate->num_close < MAX_NUMBER_CLOSE) 
                     {
-                        sprintf(buf,"Slight numerical convergence deviation with NPT at step %d, relative error only %10.5g, likely not a problem, continuing\n",nsteps,relerr);
-                        md_print_warning(cr,fplog,buf);
+                        md_print_warn(cr,fplog,"Slight numerical convergence deviation with NPT at step %d, relative error only %10.5g, likely not a problem, continuing\n",nsteps,relerr);
                         iterate->num_close++;
                         return TRUE;
                         /* if more than a few, check the total fraction.  If too high, die. */