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Always set b-state posres, even if identical to a-state
author
Erik Lindahl
<erik@kth.se>
Fri, 20 Jun 2014 15:23:06 +0000
(17:23 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Fri, 27 Jun 2014 21:51:28 +0000
(23:51 +0200)
Previously we did not read the b-state position restraint
file (option -rb) if the name was identical to the a-state,
which caused the position restraints to be zero. Rather
than trying to be smart, we now always read it.
Fixes #1399.
Change-Id: I13d93ab667734f022e48143e4cd0672b7f303e1c
src/gromacs/gmxpreprocess/grompp.c
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diff --git
a/src/gromacs/gmxpreprocess/grompp.c
b/src/gromacs/gmxpreprocess/grompp.c
index fc7b2c5555164fff59a550c796094b1cc27723c4..4c1e6d888b1d87f78ec401907d5bd23fb0829074 100644
(file)
--- a/
src/gromacs/gmxpreprocess/grompp.c
+++ b/
src/gromacs/gmxpreprocess/grompp.c
@@
-949,10
+949,10
@@
static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
int i, j;
read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
- if (strcmp(fnA, fnB) != 0)
- {
- read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
- }
+ /* It is safer to simply read the b-state posres rather than trying
+ * to be smart and copy the positions.
+ */
+ read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
}
static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,