From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Mon, 17 Mar 2014 17:46:59 +0000 (+0100)
Subject: House-keeping for MTTK
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=d17542a376b0fac24baf8391ad1cafcb2bf95327;p=alexxy%2Fgromacs.git

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
---

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");