From c326c8db58761fea4493f0b241225313d2062507 Mon Sep 17 00:00:00 2001 From: Paul Bauer Date: Fri, 20 Jul 2018 16:01:36 +0200 Subject: [PATCH] Fix bfactor output The fix for the PQR file output caused the files containing bfactors to be incorrectly written in this format due to a missing check that has been added. Fixes #2575 Change-Id: I35c3b99fee81db689df9564c3386edd85e26cbb2 --- docs/release-notes/2018/2018.3.rst | 6 ++++++ src/gromacs/fileio/confio.cpp | 2 +- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/docs/release-notes/2018/2018.3.rst b/docs/release-notes/2018/2018.3.rst index b2f7355c39..4f13f68ea8 100644 --- a/docs/release-notes/2018/2018.3.rst +++ b/docs/release-notes/2018/2018.3.rst @@ -12,6 +12,12 @@ Fixes where mdrun could behave incorrectly Fixes for ``gmx`` tools ^^^^^^^^^^^^^^^^^^^^^^^ +Fix bfactor output error caused by fix for :issue:`2511` +"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" +The fix for the PQR file output broke the output of bfactors from other tools. + +:issue:`2575` + Fixes to improve portability ^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/src/gromacs/fileio/confio.cpp b/src/gromacs/fileio/confio.cpp index cfb8d0fac3..dc7a094e99 100644 --- a/src/gromacs/fileio/confio.cpp +++ b/src/gromacs/fileio/confio.cpp @@ -101,7 +101,7 @@ void write_sto_conf_indexed(const char *outfile, const char *title, case efENT: case efPQR: out = gmx_fio_fopen(outfile, "w"); - write_pdbfile_indexed(out, title, atoms, x, ePBC, box, ' ', -1, nindex, index, nullptr, TRUE, TRUE); + write_pdbfile_indexed(out, title, atoms, x, ePBC, box, ' ', -1, nindex, index, nullptr, TRUE, ftp == efPQR ? TRUE : FALSE); gmx_fio_fclose(out); break; case efESP: -- 2.11.4.GIT