From e467d9da19a1c045d1b904b822d39dba3223de00 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 30 Aug 2017 10:55:47 +0200
Subject: [PATCH] Hack to make context reinitialization openmm version agnostic
---
modules/mol/mm/src/simulation.cc | 13 +++++++------
1 file changed, 7 insertions(+), 6 deletions(-)
diff --git a/modules/mol/mm/src/simulation.cc b/modules/mol/mm/src/simulation.cc
index 09f6465a2..2a23ddb9a 100644
--- a/modules/mol/mm/src/simulation.cc
+++ b/modules/mol/mm/src/simulation.cc
@@ -900,12 +900,13 @@ void Simulation::ReinitializeContext() {
// reinitializing requires to reset all those things!
// Be aware, state of random number generators etc might not be
// preserved!
- OpenMM::State state = context_->getState(OpenMM::State::Positions |
- OpenMM::State::Velocities |
- OpenMM::State::Forces |
- OpenMM::State::Energy |
- OpenMM::State::Parameters |
- OpenMM::State::ParameterDerivatives);
+
+ // openmm uses bitmasks to selectively extract data from the context.
+ // The context data might change with different OpenMM versions.
+ // Passing -1 automagically sets all bits to true => ALL available
+ // data gets extracted.
+ int true_bitmask = -1;
+ OpenMM::State state = context_->getState(true_bitmask);
context_->reinitialize();
context_->setState(state);
}
--
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