OEIsClashingΒΆ
bool OEIsClashing(OESzmap::OESzmapEngine &szmap, const float *xyz)
bool OEIsClashing(OESzmap::OESzmapEngine &szmap, const double *xyz)
Determines whether the probe associated with the OESzmapEngine provided clashes with the context molecule at the specified 3D point. A clash means every orientation of the probe had a combined OEComponent::Interaction + OEComponent::VDW energy total greater than the cutoff defined in the OESzmapEngine at the specified point. See OESzmapEngineOptions::GetMaskCutoff and OESzmapEngineOptions::SetMaskCutoff.
The 3D point is a float or double array of size three with coordinates in {x,y,z} order.
It is recommended you call this function before calling OECalcSzmapValue or OECalcSzmapResults, as data for clashing points is generally meaningless.
if (! OEIsClashing(sz, coord))
{
OECalcSzmapResults(rslt, sz, coord);
// ...
See also
- GetSzmapEnergies example
- SzmapBestOrientations example