Commit 29c09776 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Fix for particles w/o multipole axis (e.g. ions)

-This line, and th -se below, will be ignored--

M    AmoebaMultipoleForceImpl.cpp
parent b4fd8519
...@@ -66,13 +66,14 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) { ...@@ -66,13 +66,14 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
if( axisType != AmoebaMultipoleForce::ZThenX && axisType != AmoebaMultipoleForce::Bisector && if( axisType != AmoebaMultipoleForce::ZThenX && axisType != AmoebaMultipoleForce::Bisector &&
axisType != AmoebaMultipoleForce::ZBisect && axisType != AmoebaMultipoleForce::ThreeFold && axisType != AmoebaMultipoleForce::ZBisect && axisType != AmoebaMultipoleForce::ThreeFold &&
axisType != AmoebaMultipoleForce::ZOnly ) { axisType != AmoebaMultipoleForce::ZOnly && axisType != AmoebaMultipoleForce::NoAxisType ) {
std::stringstream buffer; std::stringstream buffer;
buffer << "AmoebaMultipoleForce: axis type=" << axisType; buffer << "AmoebaMultipoleForce: axis type=" << axisType;
buffer << " not currently handled - only axisTypes[ "; buffer << " not currently handled - only axisTypes[ ";
buffer << AmoebaMultipoleForce::ZThenX << ", " << AmoebaMultipoleForce::Bisector << ", "; buffer << AmoebaMultipoleForce::ZThenX << ", " << AmoebaMultipoleForce::Bisector << ", ";
buffer << AmoebaMultipoleForce::ZBisect << ", " << AmoebaMultipoleForce::ThreeFold; buffer << AmoebaMultipoleForce::ZBisect << ", " << AmoebaMultipoleForce::ThreeFold << ", ";
buffer << "] (ZThenX, Bisector, Z-Bisect, ThreeFold) currently handled ."; buffer << AmoebaMultipoleForce::NoAxisType;
buffer << "] (ZThenX, Bisector, Z-Bisect, ThreeFold, NoAxisType) currently handled .";
throw OpenMMException(buffer.str()); throw OpenMMException(buffer.str());
} }
} }
......
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