X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fio_config.F90;fp=source%2Funres%2Fio_config.F90;h=4d1d103838445e42901ee7f34d23b867acc2d3e4;hb=c2b8cd6399133f378681275a7498952235472c0a;hp=9b036aac1abd08b2730a8303a8a84446e72251f5;hpb=545cf9507d923cdf917d80ed079c753702c68840;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 9b036aa..4d1d103 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -828,6 +828,8 @@ dsc_inv(i)=1.0D0/dsc(i) endif enddo +! ip(1)=0.0001d0 +! isc(:,1)=0.0001d0 #endif read (ibond_nucl,*) vbldp0_nucl,akp_nucl,mp(2),ip(2),pstok(2) do i=1,ntyp_molec(2) @@ -1516,6 +1518,41 @@ enddo endif enddo +#ifdef SC_END + allocate(nterm_scend(2,ntyp)) + allocate(arotam_end(0:6,2,ntyp)) + nterm_scend=0 + arotam_end=0.0d0 + read (irotam_end,*) ijunk +!c write (iout,*) "ijunk",ijunk + do i=1,ntyp + if (i.eq.10) cycle + do j=1,2 + read (irotam_end,'(a)') + read (irotam_end,*) nterm_scend(j,i) +!c write (iout,*) "i",i," j",j," nterm",nterm_scend(j,i) + do k=0,nterm_scend(j,i) + read (irotam_end,*) ijunk,arotam_end(k,j,i) +!c write (iout,*) "k",k," arotam",arotam_end(k,j,i) + enddo + enddo + enddo +!c lprint=.true. + if (lprint) then + write (iout,'(a)') & + "Parameters of the local potentials of sidechain ends" + do i=1,ntyp + write (iout,'(5x,9x,2hp-,a3,6x,9x,a3,2h-p)')& + restyp(i,1),restyp(i,1) + do j=0,max0(nterm_scend(1,i),nterm_scend(2,i)) + write (iout,'(i5,2f20.10)') & + j,arotam_end(j,1,i),arotam_end(j,2,i) + enddo + enddo + endif +!c lprint=.false. +#endif + !---------reading nucleic acid parameters for rotamers------------------- allocate(sc_parmin_nucl(9,ntyp_molec(2))) !(maxsccoef,ntyp) do i=1,ntyp_molec(2) @@ -2772,8 +2809,8 @@ sigiso2(i,j)=sigiso2(j,i) ! print *,"ATU",sigma(j,i),sigma(i,j),i,j nstate(i,j) = nstate(j,i) - dtail(1,i,j) = dtail(1,j,i) - dtail(2,i,j) = dtail(2,j,i) + dtail(1,i,j) = dtail(2,j,i) + dtail(2,i,j) = dtail(1,j,i) DO k = 1, 4 alphasur(k,i,j) = alphasur(k,j,i) wstate(k,i,j) = wstate(k,j,i) @@ -4537,16 +4574,16 @@ cou=1 write (iout,*) "symetr", symetr do i=1,nres - lll=lll+1 + lll=lll+1 ! write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) - if (i.gt.1) then - if ((itype(i-1,1).eq.ntyp1).and.(i.gt.2)) then - chain_length=lll-1 - kkk=kkk+1 +! if (i.gt.1) then +! if ((itype(i-1,1).eq.ntyp1).and.(i.gt.2)) then +! chain_length=lll-1 +! kkk=kkk+1 ! write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) - lll=1 - endif - endif +! lll=1 +! endif +! endif do j=1,3 cref(j,i,cou)=c(j,i) cref(j,i+nres,cou)=c(j,i+nres) @@ -4556,13 +4593,6 @@ endif enddo enddo - write (iout,*) chain_length - if (chain_length.eq.0) chain_length=nres - do j=1,3 - chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1) - chain_rep(j,chain_length+nres,symetr) & - =chain_rep(j,chain_length+nres,1) - enddo ! diagnostic ! write (iout,*) "spraw lancuchy",chain_length,symetr ! do i=1,4 @@ -4577,36 +4607,36 @@ dc(j,0)=c(j,1) enddo - if (symetr.gt.1) then - call permut(symetr) - nperm=1 - do i=1,symetr - nperm=nperm*i - enddo - do i=1,nperm - write(iout,*) (tabperm(i,kkk),kkk=1,4) - enddo - do i=1,nperm - cou=0 - do kkk=1,symetr - icha=tabperm(i,kkk) - write (iout,*) i,icha - do lll=1,chain_length - cou=cou+1 - if (cou.le.nres) then - do j=1,3 - kupa=mod(lll,chain_length) - iprzes=(kkk-1)*chain_length+lll - if (kupa.eq.0) kupa=chain_length - write (iout,*) "kupa", kupa - cref(j,iprzes,i)=chain_rep(j,kupa,icha) - cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha) - enddo - endif - enddo - enddo - enddo - endif +! if (symetr.gt.1) then +! call permut(symetr) +! nperm=1 +! do i=1,symetr +! nperm=nperm*i +! enddo +! do i=1,nperm +! write(iout,*) (tabperm(i,kkk),kkk=1,4) +! enddo +! do i=1,nperm +! cou=0 +! do kkk=1,symetr +! icha=tabperm(i,kkk) +! write (iout,*) i,icha +! do lll=1,chain_length +! cou=cou+1 +! if (cou.le.nres) then +! do j=1,3 +! kupa=mod(lll,chain_length) +! iprzes=(kkk-1)*chain_length+lll +! if (kupa.eq.0) kupa=chain_length +! write (iout,*) "kupa", kupa +! cref(j,iprzes,i)=chain_rep(j,kupa,icha) +! cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha) +! enddo +! endif +! enddo +! enddo +! enddo +! endif !-koniec robienia kopii ! diag do kkk=1,nperm @@ -5606,6 +5636,10 @@ ! print *,"Processor",myrank," opened file ITHEP" call getenv_loc('ROTPAR',rotname) open (irotam,file=rotname,status='old',action='read') +#ifdef SC_END + call getenv_loc('ROTPAR_END',rotname_end) + open (irotam_end,file=rotname_end,status='old',action='read') +#endif ! print *,"Processor",myrank," opened file IROTAM" call getenv_loc('TORPAR',torname) open (itorp,file=torname,status='old',action='read') @@ -5660,6 +5694,10 @@ open (ithep,file=thetname,status='old') call getenv_loc('ROTPAR',rotname) open (irotam,file=rotname,status='old') +#ifdef SC_END + call getenv_loc('ROTPAR_END',rotname_end) + open (irotam_end,file=rotname_end,status='old') +#endif call getenv_loc('TORPAR',torname) open (itorp,file=torname,status='old') call getenv_loc('TORDPAR',tordname) @@ -5712,6 +5750,10 @@ open (ithep,file=thetname,status='old',action='read') call getenv_loc('ROTPAR',rotname) open (irotam,file=rotname,status='old',action='read') +#ifdef SC_END + call getenv_loc('ROTPAR_END',rotname_end) + open (irotam_end,file=rotname_end,status='old',action='read') +#endif call getenv_loc('TORPAR',torname) open (itorp,file=torname,status='old',action='read') call getenv_loc('TORDPAR',tordname)