lamp_mac/ATOMS/
discover_read.pro
top discover_read
result = discover_read(file_seed, n_atoms)
******* ************* ** User callable ** routine to read Discover MD files from Materials Studio ** (no fixed atoms, not a continuation trajectory) ** ** output is a workspace in LAMP and ascii input files for nMoldyn ** ** call is w1=discover_read('seed',number of atoms) ** where 'seed' is the name of the MS simulation ** NOTE a shelx structure file called seed.res and ** saved from the first frame of the simulation ** must be in the same working directory ** ** return matrix (time,xyz,atoms) to a workspace in lamp ** could read .inp and .out files in addition to .his to get all pars ** need to write a file of fractional coords for a periodic universe, or ** a file of continuous Cartesian coordinates for an infinite universe ** ** cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc ** acquired from Don as a subroutine in a bigger prog ** Fortran routine is probably called one frame at a time ** hence the IF statements in Don's routine ** his file stays open all the time for DON hence no open or close here ** cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc ** following format described in ** http://www.accelrys.com/doc/life/insight2000.1/ ** formats980/File_Formats_1998.html#483003 ** ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc ** variable definitions following web page (above) and the Don/Lambert routine ** many variables are defined "on the fly"
Parameters
- file_seed
- n_atoms
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 293 |