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 not oeszmap.OEIsClashing(sz, coord):
    oeszmap.OECalcSzmapResults(rslt, sz, coord)
    # ...