2017-04-26 17:20:15 +02:00
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/*************************************************************************/
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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 "mdvar.h"
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#include "parameters.h"
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2017-04-26 18:03:02 +02:00
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#include "mddata.h"
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2017-04-26 17:20:15 +02:00
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#include "split.h"
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2017-04-26 18:03:02 +02:00
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#include "global.h"
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2017-04-26 17:20:15 +02:00
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/* this routine puts the molecules back inside the box if they are out */
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void BNDRY(long ProcID)
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{
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long mol, dir;
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double *extra_p;
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/* for each molecule */
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for (mol = StartMol[ProcID]; mol < StartMol[ProcID+1]; mol++) {
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/* for each direction */
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for ( dir = XDIR; dir <= ZDIR; dir++ ) {
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extra_p = VAR[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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} /* for mol */
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} /* end of subroutine BNDRY */
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