Bob, Again with admitted tunnel vision focused on any Jmol model kit like activity, I think I have most of the JSME callback issues worked out, save one. After trying to find this problem with the JSME callback, it looks like it has nothing to do with the callback. It’s an old Jmol/JME issue that I never noticed before. Below are the JME files for acetone from JME and from Resolver:
JME 4 3 C 6.50 -7.06 C 7.71 -7.76 C 7.71 -9.16 O 8.92 -7.06 1 2 1 2 3 1 2 4 2 (variable) Resolver 4 3 C 2.27 1.5 C 1.4 1 O 1.4 0 C 0.537 1.5 1 2 1 2 3 2 2 4 1 (I assume constant) While both load acetone into Jmol nicely, there seems to be a problem with the placement of the vector arrow with (select *;calculate partialcharge;dipole molecular on; dipole calculate molecular). The vector arrow is way out in space - nowhere near the default offset position. Both resulting models above have the problem with differing degrees of severity. This appears to be a general JME file load issue. As I recall, there is a lot going on during a direct JME file read/load, including a H atom addition, minimization, and a neat atom tweak that allows JME wedge bonds to be read correctly. This may not be a correctable problem, but I thought I’d point it out because it appears to be a general problem. Otis PS: I even tested TAXOL (of course) - Great fun: 74 80 C 3.18 3.56 C 3.33 2.53 C 4.1 3.94 C 2.25 3.94 C 2.51 1.89 C 4.48 4.87 C 1.42 3.32 C 2.25 5.79 C 4.88 6.57 C 6.04 8.95 C 5.78 9.92 C 7.45 2.53 C 6.22 1.31 C 8.15 1.82 C 6.93 0.599 C 7.89 0.858 C 7.45 10.4 C 6.23 11.6 C 8.16 11.1 C 6.93 12.3 C 7.9 12 C 3.33 12.4 C 2.88 10.7 C 2.36 12.6 C 1.91 11 C 1.65 11.9 C 1.33 4.33 C 4.56 0.954 C 4.4 6.9 C 5.21 6.09 C 3.69 7.82 C 1.1 8.17 H 5.79 5.41 H 0 3.35 H 7.16 8.1 H 4.37 9.74 C 6.48 2.27 C 6.48 10.6 C 3.59 11.4 O 0.869 4.87 O 5.92 2.02 O 6.48 3.69 O 2.77 7.72 O 4.36 8.51 O 5.26 11.9 C 3.98 1.71 C 1.54 2.29 O 5.48 4.87 O 0.496 3.72 O 7 8.69 C 4.93 1.88 C 5.77 2.98 C 1.8 7.47 C 5.33 8.25 C 4.55 11.1 O 4.32 2.67 O 4.81 3.24 O 1.54 6.5 O 5.59 7.28 O 3.15 1.06 N 4.81 10.2 C 5.16 5.61 C 1.87 4.87 C 3.92 6.85 C 4.1 5.79 C 3.18 6.18 H 3.96 3.24 H 3.98 3.34 H 1.99 1.22 H 1.34 3.94 H 2.37 6.4 H 5.48 6.42 H 6.47 9.39 H 5.34 9.48 1 2 1 1 3 1 1 4 1 2 5 1 2 46 1 2 56 -1 3 6 1 3 57 -1 4 63 1 4 7 1 4 27 -2 5 60 1 5 47 1 56 51 1 6 65 1 6 62 1 6 48 -2 57 52 1 63 8 1 63 40 2 7 49 -2 51 28 1 51 41 2 65 66 1 65 29 1 65 30 1 62 9 1 52 37 1 52 42 2 8 58 -2 66 64 2 9 59 -1 37 12 1 37 13 2 58 53 1 64 31 1 59 54 1 12 14 2 13 15 1 53 32 1 53 43 2 54 10 1 54 44 2 14 16 1 10 11 1 10 50 -1 11 38 1 11 61 -1 38 17 1 38 18 2 61 55 1 17 19 2 18 20 1 55 39 1 55 45 2 19 21 1 39 22 2 39 23 1 22 24 1 23 25 2 24 26 2 46 60 1 7 47 1 8 66 1 9 64 1 15 16 2 20 21 2 25 26 1 1 67 -1 3 68 1 5 69 -1 7 70 1 48 33 1 8 71 1 49 34 1 9 72 1 10 73 1 11 74 1 50 35 1 61 36 1 -- Otis Rothenberger o...@chemagic.org http://chemagic.org ------------------------------------------------------------------------------ Find and fix application performance issues faster with Applications Manager Applications Manager provides deep performance insights into multiple tiers of your business applications. It resolves application problems quickly and reduces your MTTR. Get your free trial! https://ad.doubleclick.net/ddm/clk/302982198;130105516;z _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
