Merge branch release-5-0

[alexxy/gromacs.git] / src / gromacs / gmxlib / txtdump.c

diff --git a/src/gromacs/gmxlib/txtdump.c b/src/gromacs/gmxlib/txtdump.c
index e21493372b6822593fd07530f702cd00e4b05ba1..0732b9dc891d02134ff1442bfbebce86ba3f5117 100644 (file)
--- a/src/gromacs/gmxlib/txtdump.c
+++ b/src/gromacs/gmxlib/txtdump.c
@@ -34,21 +34,21 @@
  * 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"
 
 /* This file is completely threadsafe - please keep it that way! */
 
+#include "gromacs/legacyheaders/txtdump.h"
+
 #include <stdio.h>
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "names.h"
-#include "txtdump.h"
-#include "vec.h"
-#include "macros.h"
-
-#include "gmx_fatal.h"
+#include <stdlib.h>
+
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"
 
 int pr_indent(FILE *fp, int n)
@@ -634,8 +634,17 @@ static void pr_pull_coord(FILE *fp, int indent, int c, t_pull_coord *pcrd)
     fprintf(fp, "pull-coord %d:\n", c);
     PI("group[0]", pcrd->group[0]);
     PI("group[1]", pcrd->group[1]);
+    if (pcrd->eGeom == epullgDIRRELATIVE)
+    {
+        PI("group[2]", pcrd->group[2]);
+        PI("group[3]", pcrd->group[3]);
+    }
+    PS("type", EPULLTYPE(pcrd->eType));
+    PS("geometry", EPULLGEOM(pcrd->eGeom));
+    pr_ivec(fp, indent, "dim", pcrd->dim, DIM, TRUE);
     pr_rvec(fp, indent, "origin", pcrd->origin, DIM, TRUE);
     pr_rvec(fp, indent, "vec", pcrd->vec, DIM, TRUE);
+    PS("start", EBOOL(pcrd->bStart));
     PR("init", pcrd->init);
     PR("rate", pcrd->rate);
     PR("k", pcrd->k);
@@ -755,12 +764,12 @@ static void pr_pull(FILE *fp, int indent, t_pull *pull)
 {
     int g;
 
-    PS("pull-geometry", EPULLGEOM(pull->eGeom));
-    pr_ivec(fp, indent, "pull-dim", pull->dim, DIM, TRUE);
-    PR("pull-r1", pull->cyl_r1);
-    PR("pull-r0", pull->cyl_r0);
+    PR("pull-cylinder-r", pull->cylinder_r);
     PR("pull-constr-tol", pull->constr_tol);
-    PS("pull-print-reference", EBOOL(pull->bPrintRef));
+    PS("pull-print-COM1", EBOOL(pull->bPrintCOM1));
+    PS("pull-print-COM2", EBOOL(pull->bPrintCOM2));
+    PS("pull-print-ref-value", EBOOL(pull->bPrintRefValue));
+    PS("pull-print-components", EBOOL(pull->bPrintComp));
     PI("pull-nstxout", pull->nstxout);
     PI("pull-nstfout", pull->nstfout);
     PI("pull-ngroups", pull->ngroup);
@@ -1024,8 +1033,8 @@ void pr_inputrec(FILE *fp, int indent, const char *title, t_inputrec *ir,
         PR("wall-ewald-zfac", ir->wall_ewald_zfac);
 
         /* COM PULLING */
-        PS("pull", EPULLTYPE(ir->ePull));
-        if (ir->ePull != epullNO)
+        PS("pull", EBOOL(ir->bPull));
+        if (ir->bPull)
         {
             pr_pull(fp, indent, ir->pull);
         }
@@ -1411,7 +1420,7 @@ void pr_ilist(FILE *fp, int indent, const char *title,
                 j++;
                 for (k = 0; k < interaction_function[ftype].nratoms; k++)
                 {
-                    (void) fprintf(fp, " %u", *(iatoms++));
+                    (void) fprintf(fp, " %d", *(iatoms++));
                 }
                 (void) fprintf(fp, "\n");
                 i += 1+interaction_function[ftype].nratoms;
@@ -1554,13 +1563,13 @@ static void low_pr_blocka(FILE *fp, int indent, const char *title, t_blocka *blo
         for (i = 0; i <= block->nr; i++)
         {
             (void) pr_indent(fp, indent+INDENT);
-            (void) fprintf(fp, "%s->index[%d]=%u\n",
+            (void) fprintf(fp, "%s->index[%d]=%d\n",
                            title, bShowNumbers ? i : -1, block->index[i]);
         }
         for (i = 0; i < block->nra; i++)
         {
             (void) pr_indent(fp, indent+INDENT);
-            (void) fprintf(fp, "%s->a[%d]=%u\n",
+            (void) fprintf(fp, "%s->a[%d]=%d\n",
                            title, bShowNumbers ? i : -1, block->a[i]);
         }
     }
@@ -1641,7 +1650,7 @@ void pr_blocka(FILE *fp, int indent, const char *title, t_blocka *block, gmx_boo
                         (void) fprintf(fp, "\n");
                         size = pr_indent(fp, indent+INDENT);
                     }
-                    size += fprintf(fp, "%u", block->a[j]);
+                    size += fprintf(fp, "%d", block->a[j]);
                 }
                 (void) fprintf(fp, "}\n");
                 start = end;