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)
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)
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)
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)
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
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
! 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')
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)
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)
projects / unres4.git / blobdiff