From 5d8cb9226770a7821f672ef4a30d68fb36b22f22 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 25 Jun 2015 12:34:42 +0200 Subject: [PATCH] removal of double returnbox --- source/unres/src_MD-M/MREMD.F | 225 ----------------------------------------- 1 file changed, 225 deletions(-) diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index 4e61852..f29b6b5 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -1874,228 +1874,3 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) return end c------------------------------------------ - subroutine returnbox - include 'DIMENSIONS' - include 'mpif.h' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - include 'COMMON.REMD' - include 'COMMON.SETUP' - include 'COMMON.MUCA' - include 'COMMON.HAIRPIN' - j=1 - chain_beg=1 - allareout=1 -C do i=1,nres -C write(*,*) 'initial', i,j,c(j,i) -C enddo - do i=1,nres-1 - if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then - chain_end=i - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxxsize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,chain_end - c(j,k)=c(j,k)-ireturnval*boxxsize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize - enddo - endif - chain_beg=i+1 - allareout=1 - else - if (int(c(j,i)/boxxsize).eq.0) allareout=0 - endif - enddo - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxxsize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,nres - c(j,k)=c(j,k)-ireturnval*boxxsize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize - enddo - endif -C NO JUMP -C do i=1,nres -C write(*,*) 'befor no jump', i,j,c(j,i) -C enddo - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) -C print *,'diff', difference - if (difference.gt.boxxsize/2.0) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxxsize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize - enddo - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) - if (difference.gt.boxxsize/2.0) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxxsize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize - enddo - -C do i=1,nres -C write(*,*) 'after no jump', i,j,c(j,i) -C enddo - -C NOW Y dimension - j=2 - chain_beg=1 - do i=1,nres-1 - if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then - chain_end=i - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxysize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,chain_end - c(j,k)=c(j,k)-ireturnval*boxysize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize - enddo - endif - chain_beg=i+1 - allareout=1 - else - if (int(c(j,i)/boxysize).eq.0) allareout=0 - endif - enddo - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxysize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,nres - c(j,k)=c(j,k)-ireturnval*boxysize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize - enddo - endif - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) - if (difference.gt.boxysize/2.0) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxysize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize - enddo - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) - if (difference.gt.boxysize/2.0) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxysize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize - enddo - - j=3 - chain_beg=1 - do i=1,nres-1 - if ((itype(i).eq.ntyp1).and.(itype(i+1).eq.ntyp1)) then - chain_end=i - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxysize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,chain_end - c(j,k)=c(j,k)-ireturnval*boxzsize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize - enddo - endif - chain_beg=i+1 - allareout=1 - else - if (int(c(j,i)/boxzsize).eq.0) allareout=0 - endif - enddo - if (allareout.eq.1) then - ireturnval=int(c(j,i)/boxzsize) - if (c(j,i).le.0) ireturnval=ireturnval-1 - do k=chain_beg,nres - c(j,k)=c(j,k)-ireturnval*boxzsize - c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize - enddo - endif - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) - if (difference.gt.(boxzsize/2.0)) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxzsize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize - enddo - nojumpval=0 - do i=2,nres - if (itype(i).eq.ntyp1 .and. itype(i-1).eq.ntyp1) then - difference=abs(c(j,i-1)-c(j,i)) - if (difference.gt.boxzsize/2.0) then - if (c(j,i-1).gt.c(j,i)) then - nojumpval=1 - else - nojumpval=-1 - endif - else - nojumpval=0 - endif - endif - c(j,i)=c(j,i)+nojumpval*boxzsize - c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize - enddo - - return - end -- 1.7.9.5