xmd Code

62 lines (53 with data), 2.0 kB

2012-06-23
- Add variable 'repot' to particle structure to save reference total
potential energy; will be used by MC commands.
- Added REFSTEP MC temp command to copy REFERENCE state to CURRENT
  state if MC condition on potential energy is satisfied.
(x)  Make 'select rand n' option
       SELECT rand n
          Select n random particles.
       Uses new function shuffle() in sortsub.c.
(x)  Make new commands to use in MC simulation
       SWAP {types|coords} tag1 tag2
          Swap either types or coords for atoms between groups tag1 and tag2
- Tested succesfully using ~/examples/verify.sh
(x)  Remove CHECK_HEAP from code, it dates back to the Borland C++ days.

         
(_)  Work out way to swap atoms between two tag groups that minimizes
     the amount of searhing through the array.  Maybe make an integer 
     work array as part of initial allocation, and use it for holding
     tag indices?
(_)  Make full test simulation
(_)  Do separate commit dedicated to convering all source files to 
     indent 3 or 8 with spaces.    


MOCK UP OF CODE
   select ....
   tag  Ni
   select ....
   tag  Al
   MC START
   repeat 100
      #  Saves current potential energy, positions
      MC SWAP COORD Ni Al
      #  Sets mcenergy, nmc, nrej, nacc
      MC TEST temp
   end
   #  Print mcenergy, nmc, nrej, nacc
   MC REPORT
   MC RESET

NOTE:  MC data not saved in state.
MC START   -  Calculate potential
MC SWAP    -  Swap particles
MC TEST    -  Test move
MC REPORT  -  Report values
MC RESET   -  Initialize values


2013-01-17
MERGE monte-carlo branch
   -  svn merge -r39:54 ../branches/monte-carlo/src src
   -  manually replace call to shuffle(sortindex,navailable) with randchoice(sortindex, navailable, navailable)

TODO
(x)   Run unit tests
(x)   Add new montecarlo test
(/)   Run special montecarlo run (ilya)
(x)   Document new mc swap features
(x)   Correct documentation of Andersen command
(x)   Print warning of PRESSURE STRESS ON when running PRESSURE ANDERSEN