| /*************************************************************************/ |
| /* */ |
| /* 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. */ |
| /* */ |
| /*************************************************************************/ |
| |
| EXTERN_ENV |
| |
| #include <math.h> |
| #include "mdvar.h" |
| #include "parameters.h" |
| #include "mddata.h" |
| #include "split.h" |
| #include "global.h" |
| |
| KINETI(NMOL,SUM,HMAS,OMAS,ProcID) |
| int NMOL; |
| double HMAS,OMAS; |
| double SUM[]; |
| unsigned ProcID; |
| |
| /* this routine computes kinetic energy in each of the three |
| spatial dimensions, and puts the computed values in the |
| SUM array */ |
| { |
| int dir, i, j, k; |
| double S; |
| struct link *curr_ptr; |
| struct list_of_boxes *curr_box; |
| double *tempptr; |
| |
| /* Loop over three directions */ |
| |
| for (dir = XDIR; dir <= ZDIR; dir++) { |
| S=0.0; |
| |
| /* loop over processor's boxes */ |
| curr_box = my_boxes[ProcID]; |
| |
| while (curr_box) { |
| |
| i = curr_box->coord[XDIR]; /* X coordinate of box */ |
| j = curr_box->coord[YDIR]; /* Y coordinate of box */ |
| k = curr_box->coord[ZDIR]; /* Z coordinate of box */ |
| |
| /* loop over the molecules */ |
| |
| curr_ptr = BOX[i][j][k].list; |
| while (curr_ptr) { |
| tempptr = curr_ptr->mol.F[VEL][dir]; |
| S += (tempptr[H1] * tempptr[H1] + |
| tempptr[H2] * tempptr[H2] ) * HMAS + |
| (tempptr[O] * tempptr[O]) * OMAS; |
| curr_ptr = curr_ptr->next_mol; |
| } /* while curr_ptr */ |
| |
| curr_box = curr_box->next_box; |
| |
| } /* while curr_box */ |
| |
| LOCK(gl->KinetiSumLock); |
| SUM[dir]+=S; |
| UNLOCK(gl->KinetiSumLock); |
| |
| } /* for dir */ |
| |
| } /* end of subroutine KINETI */ |
