Hi,
Jmol hangs after isosurface area/volume calculation is requested for
solvent/molecular isosurfaces.
load =1crn;
isosurface select {*} molecular;
isosurface area; # hangs in 13.1.13 but works in 13.0.13
load =1crn;
isosurface select {*} sasurface;
isosurface area; # works in 13.0.13 and 13.1.13
I also have a question regarding the actual calculation of area/volume. The
calculation is done in jvxl.data.MeshData.calculateVolumeOrArea(). For the area
calculation it is just a matter of summing up the triangle areas. For the
volume the signed area of tetrahedrons (triangle as the base and origin as the
tip) is summed. Is this correct so far? I wonder what happens if volume/area
are calculated for an open isosurface e.g. with a hole somewhere. The are is
certainly unaffected but what is the volume supposed to be. Does someone know
the effect open isosurfaces have on the algorithm used for volume calculation?
Best
Alexander
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