OECalcSzmapValue¶
double OECalcSzmapValue(OESzmap::OESzmapEngine &szmap,
const float *xyz,
unsigned int ensembleType=OESzmap::OEEnsemble::Default)
double OECalcSzmapValue(OESzmap::OESzmapEngine &szmap,
const double *xyz,
unsigned int ensembleType=OESzmap::OEEnsemble::Default)
Returns one of the OEEnsemble
values at the specified 3D point,
using the OESzmapEngine provided. See
OEEnsemble_Default
for a description of the default energy value.
nddg = oeszmap.OECalcSzmapValue(sz, coord)
The 3D point is a float or double array of size three with coordinates in {x,y,z} order.
See also
GetSzmapEnergies example
SzmapBestOrientations example