"docs/vscode:/vscode.git/clone" did not exist on "49fe812298e60cd3a0629bc7302929f8e67be99d"
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 { ...@@ -65,7 +65,7 @@ class GBVIParameters {
bool _cutoff; bool _cutoff;
bool _periodic; bool _periodic;
RealOpenMM _periodicBoxSize[3]; OpenMM::RealVec _periodicBoxVectors[3];
RealOpenMM _cutoffDistance; RealOpenMM _cutoffDistance;
int _bornRadiusScalingMethod; int _bornRadiusScalingMethod;
...@@ -244,11 +244,11 @@ class GBVIParameters { ...@@ -244,11 +244,11 @@ class GBVIParameters {
already been set, and the smallest side of the periodic box is at least twice the cutoff already been set, and the smallest side of the periodic box is at least twice the cutoff
distance. 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 { ...@@ -264,7 +264,7 @@ class GBVIParameters {
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
const RealOpenMM* getPeriodicBox(); const OpenMM::RealVec* getPeriodicBox();
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
......
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