| /*************************************************************************/ |
| /* */ |
| /* Copyright (c) 1994 Stanford University */ |
| /* */ |
| /* All rights reserved. */ |
| /* */ |
| /* Permission is given to use, copy, and modify this software for any */ |
| /* non-commercial purpose as long as this copyright notice is not */ |
| /* removed. All other uses, including redistribution in whole or in */ |
| /* part, are forbidden without prior written permission. */ |
| /* */ |
| /* This software is provided with absolutely no warranty and no */ |
| /* support. */ |
| /* */ |
| /*************************************************************************/ |
| |
| #include "mdvar.h" |
| #include "parameters.h" |
| #include "mddata.h" |
| #include "split.h" |
| |
| BNDRY(ProcID) /* this routine puts the molecules back inside the box if |
| they are out */ |
| unsigned ProcID; |
| { |
| int mol, dir; |
| double *extra_p; |
| |
| /* for each molecule */ |
| for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++) { |
| /* for each direction */ |
| for ( dir = XDIR; dir <= ZDIR; dir++ ) { |
| extra_p = VAR[mol].F[DISP][dir]; |
| /* if the oxygen atom is out of the box */ |
| if (extra_p[O] > BOXL) { |
| /* move all three atoms back in the box */ |
| extra_p[H1] -= BOXL; |
| extra_p[O] -= BOXL; |
| extra_p[H2] -= BOXL; |
| } |
| else if (extra_p[O] < 0.00) { |
| extra_p[H1] += BOXL; |
| extra_p[O] += BOXL; |
| extra_p[H2] += BOXL; |
| } |
| } /* for dir */ |
| } /* for mol */ |
| } /* end of subroutine BNDRY */ |
| |
