added Verlet scheme and NxN non-bonded functionality

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

diff --git a/src/gmxlib/tpxio.c b/src/gmxlib/tpxio.c
index 29bf75167a63d98bb80b74f72042931aeb458e43..96df62a49386a0da496377d7d681b62ac41be1be 100644 (file)
--- a/src/gmxlib/tpxio.c
+++ b/src/gmxlib/tpxio.c
@@ -73,12 +73,13 @@
 static const char *tpx_tag = TPX_TAG_RELEASE;
 
 /* This number should be increased whenever the file format changes! */
-static const int tpx_version = 79;
+static const int tpx_version = 80;
 
 /* This number should only be increased when you edit the TOPOLOGY section
- * of the tpx format. This way we can maintain forward compatibility too
- * for all analysis tools and/or external programs that only need to
- * know the atom/residue names, charges, and bond connectivity.
+ * or the HEADER of the tpx format.
+ * This way we can maintain forward compatibility too for all analysis tools
+ * and/or external programs that only need to know the atom/residue names,
+ * charges, and bond connectivity.
  *  
  * It first appeared in tpx version 26, when I also moved the inputrecord
  * to the end of the tpx file, so we can just skip it if we only
@@ -615,6 +616,14 @@ static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
        }
       }
     }
+    if (file_version >= 80)
+    {
+        gmx_fio_do_int(fio,ir->cutoff_scheme);
+    }
+    else
+    {
+        ir->cutoff_scheme = ecutsGROUP;
+    }
     gmx_fio_do_int(fio,ir->ns_type);
     gmx_fio_do_int(fio,ir->nstlist);
     gmx_fio_do_int(fio,ir->ndelta);
@@ -669,6 +678,11 @@ static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
     }
     if(file_version < 18)
       gmx_fio_do_int(fio,idum); 
+    if (file_version >= 80) {
+      gmx_fio_do_real(fio,ir->verletbuf_drift);
+    } else {
+      ir->verletbuf_drift = 0;
+    }
     gmx_fio_do_real(fio,ir->rlist); 
     if (file_version >= 67) {
       gmx_fio_do_real(fio,ir->rlistlong);
@@ -756,7 +770,15 @@ static void do_inputrec(t_fileio *fio, t_inputrec *ir,gmx_bool bRead,
                ir->sa_surface_tension = 2.092;
        }
 
-         
+        
+    if (file_version >= 80)
+    {
+        gmx_fio_do_real(fio,ir->fourier_spacing); 
+    }
+    else
+    {
+        ir->fourier_spacing = 0.0;
+    }
     gmx_fio_do_int(fio,ir->nkx); 
     gmx_fio_do_int(fio,ir->nky); 
     gmx_fio_do_int(fio,ir->nkz);
@@ -2357,8 +2379,27 @@ static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
   
     /* Check versions! */
     gmx_fio_do_int(fio,fver);
+
+    /* This is for backward compatibility with development versions 77-79
+     * where the tag was, mistakenly, placed before the generation,
+     * which would cause a segv instead of a proper error message
+     * when reading the topology only from tpx with <77 code.
+     */
+    if (fver >= 77 && fver <= 79)
+    {
+        gmx_fio_do_string(fio,file_tag);
+    }
   
-    if (fver >= 77)
+    if (fver >= 26)
+    {
+        gmx_fio_do_int(fio,fgen);
+    }
+    else
+    {
+        fgen = 0;
+    }
+ 
+    if (fver >= 80)
     {
         gmx_fio_do_string(fio,file_tag);
     }
@@ -2378,7 +2419,7 @@ static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
             /* We only support reading tpx files with the same tag as the code
              * or tpx files with the release tag and with lower version number.
              */
-            if (!(strcmp(file_tag,TPX_TAG_RELEASE) == 0 && fver < tpx_version))
+            if (!strcmp(file_tag,TPX_TAG_RELEASE) == 0 && fver < tpx_version) 
             {
                 gmx_fatal(FARGS,"tpx tag/version mismatch: reading tpx file (%s) version %d, tag '%s' with program for tpx version %d, tag '%s'",
                           gmx_fio_getname(fio),fver,file_tag,
@@ -2387,15 +2428,6 @@ static void do_tpxheader(t_fileio *fio,gmx_bool bRead,t_tpxheader *tpx,
         }
     }
 
-    if (fver >= 26)
-    {
-        gmx_fio_do_int(fio,fgen);
-    }
-    else
-    {
-        fgen=0;
-    }
- 
     if (file_version != NULL)
     {
         *file_version = fver;