---------- LOAD_MD.C: ---------- AVS subroutine module source to read into memory a series of time steps from a specified input file and provide the user with the ability to select an individual time step or cycle through a series of selected time steps. Module has been used to visualized the dynamics of a given set of molecules over a specified period of time. Module simply loads the user-specified time steps of molecular coordinates and generates a sphere for every molecule at the stored coordinates. Input port: Input data file (string) Output port: AVS geometry Parameters: Total time steps dial Animated time steps type-in ------- MD.NET: ------- Sample network for load_md module. Network implements the additional modules "animate_integer", "file browser", "render geometry", and "display pixmap" in the following configuration. animate integer file browser | | | | ---------- ------------ | | load_md (make animate integer port visible) | | render geometry | | display pixmap Control paramters: animate browser - Specify beginning(0) and ending time steps(n-1) and number of time steps(n) - Toggle sleep to begin and terminate animation - Toggles for one-time or continuous animation file browser - Input data file name load_md - Specify total number of time steps(n) This sample network displays the dynamics of 2 particles for 5 time steps. ------------ SAMPLE.DATA: ------------ Sample data file that load_md reads. Data files are in the following format: (time step 0) (temperature) (number of particles in time step - n) px1 py1 pz1 vu1 vv1 vw1 px2 py2 pz2 vu2 vv2 vw2 . . . pxn pyn pzn vun vvn vwn (time step 1) (temperature) (number of particles in time step - n) px1 py1 pz1 vu1 vv1 vw1 px2 py2 pz2 vu2 vv2 vw2 . . . pxn pyn pzn vun vvn vwn (time step 2) (temperature) (number of particles in time step - n) px1 py1 pz1 vu1 vv1 vw1 px2 py2 pz2 vu2 vv2 vw2 . . . pxn pyn pzn vun vvn vwn where px,py,pz represent each particle's (or molecule's) position and vu,vv,vw represent each particle's velocity for the given time step. NOTE: As an addition to this module we have also mapped each molecule's velocity to a given color according to some color ramp visualizing the velocity of the particles across time. Also, one can easily alter the reading portion of the module source for customization of data file formats.