What is the relationship between the isosurface of a set of atoms and that of a subset of the atoms? I kind of expected that the latter be a subset of the former one, but that doesn't seem to be the case. Indeed, by selecting only some atoms, in fact none of the triangles I get appear in the isosurface of the full molecule. For comparing two triangles I compare the vertex positions and values, sorted in a canonical order, so that two triangles with permuted vertices are still considered equal.
What I need is to get the potential-mapped sasurface partitioned by groups of atoms. If I select one group of atoms at a time and compute their sasurface, will that correctly cover the whole molecule? Is there any guarantee that 1) the group sasurfaces do not overlap (as long as the groups constitute a valid "partition" of the molecule, i.e., they do not overlap and together they contain all atoms of the molecule), and 2) considering them together will result in a surface covering the full molecule, without any "cracks"? ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
