Added workaround for F_GB13 duplicates
authorMark Abraham <Mark.J.Abraham@gmail.com>
Sun, 13 Feb 2011 01:11:35 +0000 (12:11 +1100)
committerMark Abraham <Mark.J.Abraham@gmail.com>
Sun, 13 Feb 2011 01:11:35 +0000 (12:11 +1100)
commit462e5c1746778ae80e91d4dcde88992c391a7475
treed0de28b3b10db5dfa050e52469935854da6d9424
parent71e85377af21f0cb3fac0ee2a5d5fa3ddeefb824
Added workaround for F_GB13 duplicates

Under some conditions, identical reference bond lengths could lead to
different computed 1-3 lengths (using icc 11 and double precision, at
least). These then failed the memcmp() test that removes duplicate
parameter lists, which led to near-duplicates in the
function-parameters lists. In theory, we shouldn't test for
floating-point equality with memcmp(), but in theory the test should
work, too!

Instead of memcmp(), for F_GB13 only, tests with
gmx_within_tol(a,b,1e-6) are now used. That should be an acceptable
compromise between expected function, numerical accuracy and grompp
execution time.

IssueID #699
src/kernel/convparm.c