X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMREMD.F;h=a3ec5a74537b2606f02163f574d3c6dcaff07362;hb=9b46e3da575cb549a4070ee7d0c75efc729951e6;hp=026c1b6f389f585a2036ddef2b397c03dbe62ca4;hpb=f5379d3246c4bd95e946c4d35d4a1c13e329c4cb;p=unres.git diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index 026c1b6..a3ec5a7 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -525,7 +525,9 @@ c Variable time step algorithm. ugamma_cache(i,ntwx_cache)=ugamma(i) uscdiff_cache(i,ntwx_cache)=uscdiff(i) enddo - +C print *,'przed returnbox' + call returnbox +C call enerprint(remd_ene(0,i)) do i=1,nres*2 do j=1,3 c_cache(j,i,ntwx_cache)=c(j,i) @@ -831,7 +833,7 @@ c & remd_t_bath(iex) call rescale_weights(remd_t_bath(iex)) c write (iout,*) "0,i",remd_t_bath(iex) -c call enerprint(remd_ene(0,i)) + call enerprint(remd_ene(0,i)) call sum_energy(remd_ene(0,i),.false.) c write (iout,*) "ene_i_iex",remd_ene(0,i) @@ -1871,4 +1873,228 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) if(me.eq.king) close(irest2) 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 +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