From 5391c7fab0816070f3c68428c58d355c94bcfbf3 Mon Sep 17 00:00:00 2001 From: Josh Vermaas Date: Thu, 6 May 2021 17:25:26 -0400 Subject: [PATCH] Updates for GROMACS2021 --- ffread.h | 14 +------------- testtprs/2021.1minimize.tpr | Bin 0 -> 493876 bytes tprformat.h | 4 +++- tprplugin.C | 6 +++--- 4 files changed, 7 insertions(+), 17 deletions(-) create mode 100644 testtprs/2021.1minimize.tpr 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; + 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}, { 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; }