Thanks for the incredibly fast resolution. I updated my SVN version, and now it works well, also for our more complicated cases.
Many thanks! Rickard On 07/13/2010 12:38 PM, Robert Hanson wrote: > load "" is now working after an inline load of a model for Jmol > 12.0.RC25. See > http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11.zip and > htp://chemapps.stolaf.edu/jmol/doc/examples-11/new.htm > <http://chemapps.stolaf.edu/jmol/doc/examples-11/new.htm> > > And as a bonus now you can integrate model data directly into the LOAD > command. This makes all the options for LOAD now available for loading > inline models. > > load data "model molfile" > data_global > _chemical_name Quartz > loop_ > _publ_author_name > 'Levien L' > 'Prewitt C T' > 'Weidner D J' > _journal_name_full "American Mineralogist" > _journal_volume 65 > _journal_year 1980 > _journal_page_first 920 > _journal_page_last 930 > _publ_section_title > ; > Structure and elastic properties of quartz at pressure > P = 1 atm > ; > _chemical_formula_sum 'Si O2' > _cell_length_a 4.916 > _cell_length_b 4.916 > _cell_length_c 5.4054 > _cell_angle_alpha 90 > _cell_angle_beta 90 > _cell_angle_gamma 120 > _cell_volume 113.131 > _symmetry_space_group_name_H-M 'P 32 2 1' > loop_ > _symmetry_equiv_pos_as_xyz > 'x,y,z' > 'y,x,2/3-z' > '-y,x-y,2/3+z' > '-x,-x+y,1/3-z' > '-x+y,-x,1/3+z' > 'x-y,-y,-z' > loop_ > _atom_site_label > _atom_site_fract_x > _atom_site_fract_y > _atom_site_fract_z > Si 0.46970 0.00000 0.00000 > O 0.41350 0.26690 0.11910 > loop_ > _atom_site_aniso_label > _atom_site_aniso_U_11 > _atom_site_aniso_U_22 > _atom_site_aniso_U_33 > _atom_site_aniso_U_12 > _atom_site_aniso_U_13 > _atom_site_aniso_U_23 > Si 0.00854 0.00716 0.00725 0.00358 -0.00001 -0.00002 > O 0.01745 0.01322 0.01229 0.00973 -0.00291 -0.00408 > > end "model molfile" {3 3 3} > > Bob > > > On Tue, Jul 13, 2010 at 12:20 AM, Robert Hanson <hans...@stolaf.edu > <mailto:hans...@stolaf.edu>> wrote: > > Point taken. Right -- what you were doing was a hack due to a bug > that was there -- that some of the load defaults were not being > processed with string data. The model data string is no longer > stored, mostly because it could be very large. But it's a valid point. > > Bob > > > On Mon, Jul 12, 2010 at 4:51 PM, Rickard Armiento > <reply-2...@armiento.net <mailto:reply-2...@armiento.net>> wrote: > > Hi, > > Thank you all for your hard work with JMol. > > We recently upgraded from Jmol 11.7.16 to 12.0.RC23 and > discovered that > some functionality of the 'load' command is missing. I have also > confirmed that the problem remains in the latest SVN version > (labeled as > 12.0.RC25_dev.) > > The documentation states that 'load "" { 3 3 3 }' reloads the > file and > copies the unit cell 3x3x3 times. However, in 11.7.16 one could > do this > also with data that was entered via the data command. But in the new > versions this instead gives the error: "script ERROR: cannot > find string > data". > > Steps to repeat the problem: > 1. Open jmol and enter script console. > 2. Use "data" command to enter a system. E.g., > ============== > data "model example" > 2 > testing > C 1 1 1 > O 2 2 2 > end "model example"; > ============== > 3. Issue a load command: > load "" {3 3 3} > > Result on newer versions: "script ERROR: cannot find string data". > Result on e.g. 11.7.16: no error (but also no visible change in this > simple example since no supercell boundary is set). > > We have found a workaround. By issuing > set defaultLattice {3 3 3} > before one issues the data command gives the same effect as the > 'load "" > {3 3 3}' did afterwards. Still, I think it would be nice to not > break > this script syntax when people upgrade. > > Thanks, > Rickard > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first <http://sprint.com/first> -- > http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > <mailto:Jmol-developers@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/jmol-developers > > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > > > > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
