OECalcSzmapResults

bool OECalcSzmapResults(OESzmap::OESzmapResults &results,
                        OESzmap::OESzmapEngine &szmap,
                        const float *xyz)
bool OECalcSzmapResults(OESzmap::OESzmapResults &results,
                        OESzmap::OESzmapEngine &szmap,
                        const double *xyz)

Update a OESzmapResults object by performing SZMAP calculations at the specified 3D point, using the OESzmapEngine provided. The OESzmapResults provides access to all of the OEEnsemble and OEComponent values as well as orientation probabilities and geometry.

if (! oeszmap.OEIsClashing(sz, coord)) {
    oeszmap.OECalcSzmapResults(result, sz, coord);
    double nddg = result.GetEnsembleValue(OEEnsemble.NeutralDiffDeltaG);

Returns false if calculations were not performed because the OESzmapEngine was not initialized.

The 3D point is a float or double array of size three with coordinates in {x,y,z} order.

OEFloatArray coord = new OEFloatArray(3);