| commit | fd33b2219d5c14785a1f4f2320c6900323c3ae68 | |
| author | John Baxter <automata@unm.edu> | |
| Thu, 22 Jan 2015 00:27:50 +0000 (21 17:27 -0700) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Fri, 23 Jan 2015 18:28:08 +0000 (23 19:28 +0100) | ||
| tree | eb57ce8d7da009572f5542d99bb8fd08be76080e | treesnapshot (tar.gz zip) |
| parent | 44cc879ce06760d1c01e26156a2916c363877327 | commitdiff |
Cleans up steepest descent initial potential hack
Addressed Bug #1676, in which there was a hack to
the do_steep() function in minimize.cpp where the
initial value of s_min->epot was set to
s_try->epot + 1; this patch ensures that the first
step's s_min->epot value is the true minimum
potential energy value and adds explicit checks
for the first step where necessary to ensure that
the behavior of do_steep() is unchanged.
Change-Id: I19c64a4948dfa24805345d7e593397d12ad4cc48
Addressed Bug #1676, in which there was a hack to
the do_steep() function in minimize.cpp where the
initial value of s_min->epot was set to
s_try->epot + 1; this patch ensures that the first
step's s_min->epot value is the true minimum
potential energy value and adds explicit checks
for the first step where necessary to ensure that
the behavior of do_steep() is unchanged.
Change-Id: I19c64a4948dfa24805345d7e593397d12ad4cc48
| src/gromacs/mdlib/minimize.cpp | diffblobblamehistory |