Updates for GROMACS2021

jvermaas · May 6, 2021 · 5391c7f · 5391c7f
1 parent 06eb826
commit 5391c7f
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Showing 4 changed files with 7 additions and 17 deletions.
diff --git a/ffread.h b/ffread.h
@@ -287,19 +287,6 @@ void readparams (XDR* xdrs, int file_version, int ftype) {
             readReal<real>(xdrs);
             break;
         case F_RBDIHS:
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            readReal<real>(xdrs);
-            break;
         case F_FOURDIHS:
             readReal<real>(xdrs);
             readReal<real>(xdrs);
@@ -323,6 +310,7 @@ void readparams (XDR* xdrs, int file_version, int ftype) {
             readReal<real>(xdrs);
             readReal<real>(xdrs);
             break;
+        case F_VSITE1: break; //VSite1 has no parameters
         case F_VSITE2FD:
         case F_VSITE2:
             readReal<real>(xdrs);

diff --git a/testtprs/2021.1minimize.tpr b/testtprs/2021.1minimize.tpr
diff --git a/tprformat.h b/tprformat.h
@@ -74,6 +74,7 @@ enum
     F_CONSTR,
     F_CONSTRNC,
     F_SETTLE,
+    F_VSITE1,
     F_VSITE2,
     F_VSITE2FD,
     F_VSITE3,
@@ -191,7 +192,8 @@ static const t_ftupd ftupd[] = {
     { 79, F_DVDL_RESTRAINT    },
     { 79, F_DVDL_TEMPERATURE  },
     { 117, F_DENSITYFITTING },
-    { 118, F_VSITE2FD }
+    { 118, F_VSITE2FD },
+    { 121, F_VSITE1 }
 };
 #define asize(a) ((int)(sizeof(a)/sizeof((a)[0])))
 #define NFTUPD asize(ftupd)
diff --git a/tprplugin.C b/tprplugin.C
@@ -171,9 +171,9 @@ int readtprAfterPrecision (tprdata *tpr) {
 		xdr_setpos(xdrs, 4 + xdr_getpos(xdrs));
 	}
 	//Bailouts if things are too new/we can't guarantee accurately reading them.
-	if (tpr->wversion > 27 || tpr->version <= 57) {
-		printf("Your file cannot be read, as it has version %d, but we can read from version 57 to at least 113.\n", tpr->version);
-		printf("The generator version for your file is %d, but we can only read up to 27\n", tpr->wversion);
+	if (tpr->wversion > 28 || tpr->version <= 57) {
+		printf("Your file cannot be read, as it has version %d, but we can read from version 57 to at least 122.\n", tpr->version);
+		printf("The generator version for your file is %d, but we can only read up to 28\n", tpr->wversion);
 		return MOLFILE_ERROR;
 	}