From: Justin Lemkul <jalemkul@vt.edu>
Date: Thu, 7 Jun 2012 00:11:26 +0000 (-0400)
Subject: Simple patch for openmm_wrapper.cpp
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=b45b16bc63be64b24209c2839b79024b53665790;p=alexxy%2Fgromacs.git

Simple patch for openmm_wrapper.cpp

The naming of several variables is changed to be consistent with the
latest free energy changes.  Allows mdrun-gpu to be compiled, which
otherwise fails (as reported on gmx-developers).

Change-Id: I497ba07ee6883ef78d23022450f6c3d971b2127e
---

diff --git a/src/kernel/openmm_wrapper.cpp b/src/kernel/openmm_wrapper.cpp
index a03760817c..cdb26f5820 100644
--- a/src/kernel/openmm_wrapper.cpp
+++ b/src/kernel/openmm_wrapper.cpp
@@ -926,10 +926,10 @@ void* openmm_init(FILE *fplog, const char *platformOptStr,
             int atom3 = ubAtoms[offset++];
             /* ubBondForce->addBond(atom1, atom3, */
             bondForce->addBond(atom1, atom3,
-                               idef.iparams[type].u_b.r13, idef.iparams[type].u_b.kUB);
+                               idef.iparams[type].u_b.r13A, idef.iparams[type].u_b.kUBA);
             /* ubAngleForce->addAngle(atom1, atom2, atom3, */ 
             angleForce->addAngle(atom1, atom2, atom3, 
-                    idef.iparams[type].u_b.theta*M_PI/180.0, idef.iparams[type].u_b.ktheta);
+                    idef.iparams[type].u_b.thetaA*M_PI/180.0, idef.iparams[type].u_b.kthetaA);
         }
 
 		/* Set proper dihedral terms */