From d17542a376b0fac24baf8391ad1cafcb2bf95327 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Mon, 17 Mar 2014 18:46:59 +0100 Subject: [PATCH] House-keeping for MTTK Leapfrog + MTTK silently produced a .tpr that is probably broken; certainly the documentation only states support for Velocity-verlet integrators. Added note about deprecation and planned removal of MTTK + constraints. Refs #1292 Change-Id: Iec2cf0dd866242735ce04a954e585b2461f6e701 --- src/kernel/readir.c | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/src/kernel/readir.c b/src/kernel/readir.c index 6c7df89245..011894f1fb 100644 --- a/src/kernel/readir.c +++ b/src/kernel/readir.c @@ -993,6 +993,13 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts, } } } + else + { + if (ir->epc == epcMTTK) + { + warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator"); + } + } /* ELECTROSTATICS */ /* More checks are in triple check (grompp.c) */ @@ -3752,6 +3759,11 @@ void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi) } } + if (bConstr && ir->epc == epcMTTK) + { + warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1"); + } + if (ir->LincsWarnAngle > 90.0) { sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n"); -- 2.22.0