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
int i, j;
read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
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,
}
static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,