Sanchayan Maity
0f4b39775c
During the last commit of splash2 benchmark it seems before committing when we ran "make clean", it effectively undid what the patch at below link did http://www.capsl.udel.edu/splash/Download.html Fix this since without this it is not possible to build the arcane splash2 benchmark.
103 lines
3.9 KiB
C
103 lines
3.9 KiB
C
/*************************************************************************/
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/* */
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/* Copyright (c) 1994 Stanford University */
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/* */
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/* All rights reserved. */
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/* */
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/* Permission is given to use, copy, and modify this software for any */
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/* non-commercial purpose as long as this copyright notice is not */
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/* removed. All other uses, including redistribution in whole or in */
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/* part, are forbidden without prior written permission. */
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/* */
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/* This software is provided with absolutely no warranty and no */
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/* support. */
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/* */
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/*************************************************************************/
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EXTERN_ENV
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#include <stdio.h>
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#include "mdvar.h"
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#include "parameters.h"
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#include "mddata.h"
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#include "split.h"
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#include "global.h"
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void BNDRY(long ProcID) /* this routine puts the molecules back inside the box if they are out */
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{
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long i, j, k, dir;
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long X_INDEX, Y_INDEX, Z_INDEX;
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struct link *curr_ptr, *last_ptr, *next_ptr, *temp_ptr;
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struct list_of_boxes *curr_box;
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double *extra_p;
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/* for each box */
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curr_box = my_boxes[ProcID];
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while (curr_box) {
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i = curr_box->coord[XDIR]; /* X coordinate of box */
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j = curr_box->coord[YDIR]; /* Y coordinate of box */
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k = curr_box->coord[ZDIR]; /* Z coordinate of box */
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last_ptr = NULL;
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curr_ptr = BOX[i][j][k].list;
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/* Go through molecules in current box */
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while (curr_ptr) {
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next_ptr = curr_ptr->next_mol;
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/* for each direction */
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for ( dir = XDIR; dir <= ZDIR; dir++ ) {
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extra_p = curr_ptr->mol.F[DISP][dir];
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/* if the oxygen atom is out of the box */
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if (extra_p[O] > BOXL ) {
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/* move all three atoms back in the box */
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extra_p[H1] -= BOXL;
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extra_p[O] -= BOXL;
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extra_p[H2] -= BOXL;
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}
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else if (extra_p[O] < 0.00) {
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extra_p[H1] += BOXL;
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extra_p[O] += BOXL;
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extra_p[H2] += BOXL;
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}
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} /* for dir */
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/* If O atom moves out of current box, put it in correct box */
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X_INDEX = (long) (curr_ptr->mol.F[DISP][XDIR][O] / BOX_LENGTH);
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Y_INDEX = (long) (curr_ptr->mol.F[DISP][YDIR][O] / BOX_LENGTH);
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Z_INDEX = (long) (curr_ptr->mol.F[DISP][ZDIR][O] / BOX_LENGTH);
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if ((X_INDEX != i) ||
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(Y_INDEX != j) ||
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(Z_INDEX != k)) {
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/* Remove link from BOX[i][j][k] */
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LOCK(BOX[i][j][k].boxlock);
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if (last_ptr != NULL)
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last_ptr->next_mol = curr_ptr->next_mol;
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else
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BOX[i][j][k].list = curr_ptr->next_mol;
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UNLOCK(BOX[i][j][k].boxlock);
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/* Add link to BOX[X_INDEX][Y_INDEX][Z_INDEX] */
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LOCK(BOX[X_INDEX][Y_INDEX][Z_INDEX].boxlock);
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temp_ptr = BOX[X_INDEX][Y_INDEX][Z_INDEX].list;
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BOX[X_INDEX][Y_INDEX][Z_INDEX].list = curr_ptr;
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curr_ptr->next_mol = temp_ptr;
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UNLOCK(BOX[X_INDEX][Y_INDEX][Z_INDEX].boxlock);
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}
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else last_ptr = curr_ptr;
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curr_ptr = next_ptr; /* Go to next molecule in current box */
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} /* while curr_ptr */
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curr_box = curr_box->next_box;
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} /* for curr_box */
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} /* end of subroutine BNDRY */
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