X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMREMD.F;h=4e6185217dadb2d58bf4de18daba095c0189e8bc;hb=d7d33ac73e7386cf74bb07da09b67fa6619a0b11;hp=d55a95b294015498eed60a0a09fd1fa73a6cd071;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index d55a95b..4e61852 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) @@ -959,7 +961,7 @@ cd write(iout,*) "########",ii cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset - i_dir=iran_num(1,3) + i_dir=iran_num(1,3) cd write(iout,*) "i_dir=",i_dir if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then @@ -1170,7 +1172,7 @@ co & " rescaling weights with temperature",t_bath stdfp=dsqrt(2*Rb*t_bath/d_time) do i=1,ntyp stdfsc(i)=dsqrt(2*Rb*t_bath/d_time) - enddo + enddo cde write(iout,*) 'REMD after',me,t_bath time08=MPI_WTIME() @@ -1500,8 +1502,13 @@ c end debugging call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret) call xdrfint_(ixdrf, nss, iret) do j=1,nss - call xdrfint_(ixdrf, ihpb(j), iret) - call xdrfint_(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint_(ixdrf, ihpb(j), iret) + call xdrfint_(ixdrf, jhpb(j), iret) + endif enddo call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret) call xdrfint_(ixdrf, iset_restart1(il), iret) @@ -1538,8 +1545,13 @@ c end debugging call xdrffloat(ixdrf, real(t_restart1(4,il)), iret) call xdrfint(ixdrf, nss, iret) do j=1,nss - call xdrfint(ixdrf, ihpb(j), iret) - call xdrfint(ixdrf, jhpb(j), iret) + if (dyn_ss) then + call xdrfint(ixdrf, idssb(j)+nres, iret) + call xdrfint(ixdrf, jdssb(j)+nres, iret) + else + call xdrfint(ixdrf, ihpb(j), iret) + call xdrfint(ixdrf, jhpb(j), iret) + endif enddo call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret) call xdrfint(ixdrf, iset_restart1(il), iret) @@ -1861,4 +1873,229 @@ 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 + 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