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