Commit 83ed602e authored by peastman's avatar peastman
Browse files

Merge pull request #797 from peastman/triclinic

C++ libraries support triclinic boxes
parents b51e05a8 050e1262
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......@@ -65,7 +65,7 @@ class GBVIParameters {
bool _cutoff;
bool _periodic;
RealOpenMM _periodicBoxSize[3];
OpenMM::RealVec _periodicBoxVectors[3];
RealOpenMM _cutoffDistance;
int _bornRadiusScalingMethod;
......@@ -244,11 +244,11 @@ class GBVIParameters {
already been set, and the smallest side of the periodic box is at least twice the cutoff
distance.
@param boxSize the X, Y, and Z widths of the periodic box
@param vectors the vectors defining the periodic box
--------------------------------------------------------------------------------------- */
void setPeriodic( OpenMM::RealVec& boxSize );
void setPeriodic(OpenMM::RealVec* vectors);
/**---------------------------------------------------------------------------------------
......@@ -264,7 +264,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */
const RealOpenMM* getPeriodicBox();
const OpenMM::RealVec* getPeriodicBox();
/**---------------------------------------------------------------------------------------
......
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