diff --git a/ffread.h b/ffread.h index 2eaf359..27536e8 100644 --- a/ffread.h +++ b/ffread.h @@ -287,19 +287,6 @@ void readparams (XDR* xdrs, int file_version, int ftype) { readReal(xdrs); break; case F_RBDIHS: - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - readReal(xdrs); - break; case F_FOURDIHS: readReal(xdrs); readReal(xdrs); @@ -323,6 +310,7 @@ void readparams (XDR* xdrs, int file_version, int ftype) { readReal(xdrs); readReal(xdrs); break; + case F_VSITE1: break; //VSite1 has no parameters case F_VSITE2FD: case F_VSITE2: readReal(xdrs); diff --git a/testtprs/2021.1minimize.tpr b/testtprs/2021.1minimize.tpr new file mode 100644 index 0000000..0163c48 Binary files /dev/null and b/testtprs/2021.1minimize.tpr differ diff --git a/tprformat.h b/tprformat.h index 9abbeca..3dcef33 100644 --- 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) \ No newline at end of file diff --git a/tprplugin.C b/tprplugin.C index 2348996..0e86b7d 100644 --- 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; }