! read secondary structure prediction from JPRED here!
! read(isecpred,'(A80)',err=100,end=100) line
! read(line,'(f10.3)',err=110) ftors
- read(isecpred,'(f10.3)',err=110) ftors
+ read(isecpred,'(f10.3)',err=110) ftors(1)
- write (iout,*) 'FTORS factor =',ftors
+ write (iout,*) 'FTORS factor =',ftors(1)
! initialize secstruc to any
do i=1,nres
secstruc(i) ='-'
ii=0
do i=1,nres
+ ftors(i)=ftors(1)
if ( secstruc(i) .eq. 'H') then
! Helix restraints for this residue
ii=ii+1
character(len=1) :: toronelet(-2:2) = (/"p","a","G","A","P"/)
logical :: lprint,LaTeX
real(kind=8),dimension(3,3,maxlob) :: blower !(3,3,maxlob)
- real(kind=8),dimension(13) :: b
+ real(kind=8),dimension(13) :: buse
character(len=3) :: lancuch !,ucase
!el local variables
integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm
- integer :: maxinter,junk,kk,ii
+ integer :: maxinter,junk,kk,ii,ncatprotparm
real(kind=8) :: v0ijsccor,v0ijsccor1,v0ijsccor2,v0ijsccor3,si,&
dwa16,rjunk,akl,v0ij,rri,epsij,rrij,sigeps,sigt1sq,&
sigt2sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,&
allocate(nbondterm(ntyp)) !(ntyp)
allocate(vbldsc0(maxbondterm,ntyp)) !(maxbondterm,ntyp)
allocate(aksc(maxbondterm,ntyp)) !(maxbondterm,ntyp)
- allocate(msc(ntyp+1,5)) !(ntyp+1)
- allocate(isc(ntyp+1,5)) !(ntyp+1)
- allocate(restok(ntyp+1,5)) !(ntyp+1)
allocate(abond0(maxbondterm,ntyp)) !(maxbondterm,ntyp)
allocate(long_r_sidechain(ntyp))
allocate(short_r_sidechain(ntyp))
dsc_inv(:)=0.0d0
#ifdef CRYST_BOND
+ allocate(msc(ntyp+1)) !(ntyp+1)
+ allocate(isc(ntyp+1)) !(ntyp+1)
+ allocate(restok(ntyp+1)) !(ntyp+1)
+
read (ibond,*) vbldp0,akp,mp,ip,pstok
do i=1,ntyp
nbondterm(i)=1
endif
enddo
#else
+ mp(:)=0.0d0
+ ip(:)=0.0d0
+ msc(:,:)=0.0d0
+ isc(:,:)=0.0d0
+
+ allocate(msc(ntyp+1,5)) !(ntyp+1)
+ allocate(isc(ntyp+1,5)) !(ntyp+1)
+ allocate(restok(ntyp+1,5)) !(ntyp+1)
+
read (ibond,*) junk,vbldp0,vbldpDUM,akp,rjunk,mp(1),ip(1),pstok(1)
do i=1,ntyp_molec(1)
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),&
enddo
enddo
endif
+ do i=1,ntyp_molec(5)
+ read(iion,*) msc(i,5),restok(i,5)
+ print *,msc(i,5),restok(i,5)
+ enddo
+ ip(5)=0.2
+! isc(5)=0.2
+ read (iion,*) ncatprotparm
+ allocate(catprm(ncatprotparm,4))
+ do k=1,4
+ read (iion,*) (catprm(i,k),i=1,ncatprotparm)
+ enddo
+ print *, catprm
+! read (iion,*) (vcatprm(k),k=1,ncatprotpram)
!----------------------------------------------------
allocate(a0thet(-ntyp:ntyp),theta0(-ntyp:ntyp))
allocate(sig0(-ntyp:ntyp),sigc0(-ntyp:ntyp)) !(-ntyp:ntyp)
enddo
endif
enddo
+!---------reading nucleic acid parameters for rotamers-------------------
+ allocate(sc_parmin_nucl(9,ntyp_molec(2))) !(maxsccoef,ntyp)
+ do i=1,ntyp_molec(2)
+ read (irotam_nucl,*,end=112,err=112)
+ do j=1,9
+ read(irotam_nucl,*,end=112,err=112) sc_parmin_nucl(j,i)
+ enddo
+ enddo
+ close(irotam_nucl)
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) "Base rotamer parameters"
+ do i=1,ntyp_molec(2)
+ write (iout,'(a)') restyp(i,2)
+ write (iout,'(i5,f10.5)') (i,sc_parmin_nucl(j,i),j=1,9)
+ enddo
+ endif
+
!
! Read the parameters of the probability distribution/energy expression
! of the side chains.
#endif
if (lprint) then
+ l=3
write (iout,'(/a/)') 'Torsional constants:'
do i=1,nsccortyp
do j=1,nsccortyp
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
- read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+ read (ifourier,*,end=115,err=115) (buse(ii),ii=1,13)
if (lprint) then
write (iout,*) 'Type',i
- write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+ write (iout,'(a,i2,a,f10.5)') ('buse(',ii,')=',buse(ii),ii=1,13)
endif
- B1(1,i) = b(3)
- B1(2,i) = b(5)
- B1(1,-i) = b(3)
- B1(2,-i) = -b(5)
-! b1(1,i)=0.0d0
-! b1(2,i)=0.0d0
- B1tilde(1,i) = b(3)
- B1tilde(2,i) =-b(5)
- B1tilde(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
-! b1tilde(1,i)=0.0d0
-! b1tilde(2,i)=0.0d0
- B2(1,i) = b(2)
- B2(2,i) = b(4)
- B2(1,-i) =b(2)
- B2(2,-i) =-b(4)
-
-! b2(1,i)=0.0d0
-! b2(2,i)=0.0d0
- CC(1,1,i)= b(7)
- CC(2,2,i)=-b(7)
- CC(2,1,i)= b(9)
- CC(1,2,i)= b(9)
- CC(1,1,-i)= b(7)
- CC(2,2,-i)=-b(7)
- CC(2,1,-i)=-b(9)
- CC(1,2,-i)=-b(9)
+ B1(1,i) = buse(3)
+ B1(2,i) = buse(5)
+ B1(1,-i) = buse(3)
+ B1(2,-i) = -buse(5)
+! buse1(1,i)=0.0d0
+! buse1(2,i)=0.0d0
+ B1tilde(1,i) = buse(3)
+ B1tilde(2,i) =-buse(5)
+ B1tilde(1,-i) =-buse(3)
+ B1tilde(2,-i) =buse(5)
+! buse1tilde(1,i)=0.0d0
+! buse1tilde(2,i)=0.0d0
+ B2(1,i) = buse(2)
+ B2(2,i) = buse(4)
+ B2(1,-i) =buse(2)
+ B2(2,-i) =-buse(4)
+
+! buse2(1,i)=0.0d0
+! buse2(2,i)=0.0d0
+ CC(1,1,i)= buse(7)
+ CC(2,2,i)=-buse(7)
+ CC(2,1,i)= buse(9)
+ CC(1,2,i)= buse(9)
+ CC(1,1,-i)= buse(7)
+ CC(2,2,-i)=-buse(7)
+ CC(2,1,-i)=-buse(9)
+ CC(1,2,-i)=-buse(9)
! CC(1,1,i)=0.0d0
! CC(2,2,i)=0.0d0
! CC(2,1,i)=0.0d0
! CC(1,2,i)=0.0d0
- Ctilde(1,1,i)=b(7)
- Ctilde(1,2,i)=b(9)
- Ctilde(2,1,i)=-b(9)
- Ctilde(2,2,i)=b(7)
- Ctilde(1,1,-i)=b(7)
- Ctilde(1,2,-i)=-b(9)
- Ctilde(2,1,-i)=b(9)
- Ctilde(2,2,-i)=b(7)
+ Ctilde(1,1,i)=buse(7)
+ Ctilde(1,2,i)=buse(9)
+ Ctilde(2,1,i)=-buse(9)
+ Ctilde(2,2,i)=buse(7)
+ Ctilde(1,1,-i)=buse(7)
+ Ctilde(1,2,-i)=-buse(9)
+ Ctilde(2,1,-i)=buse(9)
+ Ctilde(2,2,-i)=buse(7)
! Ctilde(1,1,i)=0.0d0
! Ctilde(1,2,i)=0.0d0
! Ctilde(2,1,i)=0.0d0
! Ctilde(2,2,i)=0.0d0
- DD(1,1,i)= b(6)
- DD(2,2,i)=-b(6)
- DD(2,1,i)= b(8)
- DD(1,2,i)= b(8)
- DD(1,1,-i)= b(6)
- DD(2,2,-i)=-b(6)
- DD(2,1,-i)=-b(8)
- DD(1,2,-i)=-b(8)
+ DD(1,1,i)= buse(6)
+ DD(2,2,i)=-buse(6)
+ DD(2,1,i)= buse(8)
+ DD(1,2,i)= buse(8)
+ DD(1,1,-i)= buse(6)
+ DD(2,2,-i)=-buse(6)
+ DD(2,1,-i)=-buse(8)
+ DD(1,2,-i)=-buse(8)
! DD(1,1,i)=0.0d0
! DD(2,2,i)=0.0d0
! DD(2,1,i)=0.0d0
! DD(1,2,i)=0.0d0
- Dtilde(1,1,i)=b(6)
- Dtilde(1,2,i)=b(8)
- Dtilde(2,1,i)=-b(8)
- Dtilde(2,2,i)=b(6)
- Dtilde(1,1,-i)=b(6)
- Dtilde(1,2,-i)=-b(8)
- Dtilde(2,1,-i)=b(8)
- Dtilde(2,2,-i)=b(6)
+ Dtilde(1,1,i)=buse(6)
+ Dtilde(1,2,i)=buse(8)
+ Dtilde(2,1,i)=-buse(8)
+ Dtilde(2,2,i)=buse(6)
+ Dtilde(1,1,-i)=buse(6)
+ Dtilde(1,2,-i)=-buse(8)
+ Dtilde(2,1,-i)=buse(8)
+ Dtilde(2,2,-i)=buse(6)
! Dtilde(1,1,i)=0.0d0
! Dtilde(1,2,i)=0.0d0
! Dtilde(2,1,i)=0.0d0
! Dtilde(2,2,i)=0.0d0
- EE(1,1,i)= b(10)+b(11)
- EE(2,2,i)=-b(10)+b(11)
- EE(2,1,i)= b(12)-b(13)
- EE(1,2,i)= b(12)+b(13)
- EE(1,1,-i)= b(10)+b(11)
- EE(2,2,-i)=-b(10)+b(11)
- EE(2,1,-i)=-b(12)+b(13)
- EE(1,2,-i)=-b(12)-b(13)
+ EE(1,1,i)= buse(10)+buse(11)
+ EE(2,2,i)=-buse(10)+buse(11)
+ EE(2,1,i)= buse(12)-buse(13)
+ EE(1,2,i)= buse(12)+buse(13)
+ EE(1,1,-i)= buse(10)+buse(11)
+ EE(2,2,-i)=-buse(10)+buse(11)
+ EE(2,1,-i)=-buse(12)+buse(13)
+ EE(1,2,-i)=-buse(12)-buse(13)
! ee(1,1,i)=1.0d0
! ee(2,2,i)=1.0d0
!---------------------- GB or BP potential -----------------------------
case(3:4)
! 30 do i=1,ntyp
+! print *,"I AM in SCELE",scelemode
+ if (scelemode.eq.0) then
do i=1,ntyp
read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
enddo
write (iout,'(a3,6x,4f10.5)') (restyp(i,1),sigma0(i),sigii(i),&
chip(i),alp(i),i=1,ntyp)
endif
+ else
+! print *,ntyp,"NTYP"
+ allocate(icharge(ntyp1))
+! print *,ntyp,icharge(i)
+ icharge(:)=0
+ read (isidep,*) (icharge(i),i=1,ntyp)
+ print *,ntyp,icharge(i)
+! if(.not.allocated(eps)) allocate(eps(-ntyp
+!c write (2,*) "icharge",(icharge(i),i=1,ntyp)
+ allocate(alphapol(ntyp,ntyp),epshead(ntyp,ntyp),sig0head(ntyp,ntyp))
+ allocate(sigiso1(ntyp,ntyp),rborn(ntyp,ntyp),sigmap1(ntyp,ntyp))
+ allocate(sigmap2(ntyp,ntyp),sigiso2(ntyp,ntyp))
+ allocate(chis(ntyp,ntyp),wquad(ntyp,ntyp),chipp(ntyp,ntyp))
+ allocate(epsintab(ntyp,ntyp))
+ allocate(dtail(2,ntyp,ntyp))
+ allocate(alphasur(4,ntyp,ntyp),alphiso(4,ntyp,ntyp))
+ allocate(wqdip(2,ntyp,ntyp))
+ allocate(wstate(4,ntyp,ntyp))
+ allocate(dhead(2,2,ntyp,ntyp))
+ allocate(nstate(ntyp,ntyp))
+ if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1))
+ if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp)
+ do i=1,ntyp
+ do j=1,i
+! write (*,*) "Im in ALAB", i, " ", j
+ read(isidep,*) &
+ eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), &
+ (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), &
+ chis(i,j),chis(j,i), &
+ nstate(i,j),(wstate(k,i,j),k=1,4), &
+ dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),&
+ dtail(1,i,j),dtail(2,i,j), &
+ epshead(i,j),sig0head(i,j), &
+ rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), &
+ alphapol(i,j),alphapol(j,i), &
+ (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j)
+! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
+ END DO
+ END DO
+ DO i = 1, ntyp
+ DO j = i+1, ntyp
+ eps(i,j) = eps(j,i)
+ sigma(i,j) = sigma(j,i)
+ sigmap1(i,j)=sigmap1(j,i)
+ sigmap2(i,j)=sigmap2(j,i)
+ sigiso1(i,j)=sigiso1(j,i)
+ 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)
+ DO k = 1, 4
+ alphasur(k,i,j) = alphasur(k,j,i)
+ wstate(k,i,j) = wstate(k,j,i)
+ alphiso(k,i,j) = alphiso(k,j,i)
+ END DO
+
+ dhead(2,1,i,j) = dhead(1,1,j,i)
+ dhead(2,2,i,j) = dhead(1,2,j,i)
+ dhead(1,1,i,j) = dhead(2,1,j,i)
+ dhead(1,2,i,j) = dhead(2,2,j,i)
+
+ epshead(i,j) = epshead(j,i)
+ sig0head(i,j) = sig0head(j,i)
+
+ DO k = 1, 2
+ wqdip(k,i,j) = wqdip(k,j,i)
+ END DO
+
+ wquad(i,j) = wquad(j,i)
+ epsintab(i,j) = epsintab(j,i)
+! if (epsintab(i,j).ne.1.0) print *,"WHAT?",i,j,epsintab(i,j)
+ END DO
+ END DO
+ endif
! goto 50
!--------------------- GBV potential -----------------------------------
case(5)
! Calculate the "working" parameters of SC interactions.
!el from module energy - COMMON.INTERACT-------
- allocate(aa_aq(ntyp1,ntyp1),bb_aq(ntyp1,ntyp1),chi(ntyp1,ntyp1)) !(ntyp,ntyp)
+ allocate(aa_aq(ntyp1,ntyp1),bb_aq(ntyp1,ntyp1))
+ if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp)
allocate(aa_lip(ntyp1,ntyp1),bb_lip(ntyp1,ntyp1)) !(ntyp,ntyp)
- allocate(sigma(0:ntyp1,0:ntyp1),r0(ntyp1,ntyp1)) !(0:ntyp1,0:ntyp1)
+ if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1))
+ allocate(r0(ntyp1,ntyp1)) !(0:ntyp1,0:ntyp1)
allocate(acavtub(ntyp1),bcavtub(ntyp1),ccavtub(ntyp1),&
dcavtub(ntyp1))
allocate(sc_aa_tube_par(ntyp1),sc_bb_tube_par(ntyp1),&
bb_aq(:,:)=0.0D0
aa_lip(:,:)=0.0D0
bb_lip(:,:)=0.0D0
+ if (scelemode.eq.0) then
chi(:,:)=0.0D0
sigma(:,:)=0.0D0
r0(:,:)=0.0D0
+ endif
acavtub(:)=0.0d0
bcavtub(:)=0.0d0
ccavtub(:)=0.0d0
epslip(i,j)=epslip(j,i)
enddo
enddo
+ if (scelemode.eq.0) then
do i=1,ntyp
do j=i,ntyp
sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
rs0(j,i)=rs0(i,j)
enddo
enddo
+ endif
if (lprint) write (iout,'(/a/10x,7a/72(1h-))') &
'Working parameters of the SC interactions:',&
' a ',' b ',' augm ',' sigma ',' r0 ',&
epsij=eps(i,j)
if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
rrij=sigma(i,j)
+! print *,"SIGMA ZLA?",sigma(i,j)
else
rrij=rr0(i)+rr0(j)
endif
sigeps=dsign(1.0D0,epsij)
epsij=dabs(epsij)
aa_aq(i,j)=epsij*rrij*rrij
+ print *,"ADASKO",epsij,rrij,expon
bb_aq(i,j)=-sigeps*epsij*rrij
aa_aq(j,i)=aa_aq(i,j)
bb_aq(j,i)=bb_aq(i,j)
aa_lip(j,i)=aa_lip(i,j)
bb_lip(j,i)=bb_lip(i,j)
!C write(iout,*) aa_lip
- if (ipot.gt.2) then
+ if ((ipot.gt.2).and. (scelemode.eq.0)) then
sigt1sq=sigma0(i)**2
sigt2sq=sigma0(j)**2
sigii1=sigii(i)
sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
enddo
+!-----------------READING SC BASE POTENTIALS-----------------------------
+ allocate(eps_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(sigma_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(chi_scbase(ntyp_molec(1),ntyp_molec(2),2))
+ allocate(chipp_scbase(ntyp_molec(1),ntyp_molec(2),2))
+ allocate(alphasur_scbase(4,ntyp_molec(1),ntyp_molec(2)))
+ allocate(sigmap1_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(sigmap2_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(chis_scbase(ntyp_molec(1),ntyp_molec(2),2))
+ allocate(dhead_scbasei(ntyp_molec(1),ntyp_molec(2)))
+ allocate(dhead_scbasej(ntyp_molec(1),ntyp_molec(2)))
+ allocate(rborn_scbasei(ntyp_molec(1),ntyp_molec(2)))
+ allocate(rborn_scbasej(ntyp_molec(1),ntyp_molec(2)))
+ allocate(wdipdip_scbase(3,ntyp_molec(1),ntyp_molec(2)))
+ allocate(wqdip_scbase(2,ntyp_molec(1),ntyp_molec(2)))
+ allocate(alphapol_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(epsintab_scbase(ntyp_molec(1),ntyp_molec(2)))
+
+
+ do i=1,ntyp_molec(1)
+ do j=1,ntyp_molec(2)-1 ! without U then we will take T for U
+ write (*,*) "Im in ", i, " ", j
+ read(isidep_scbase,*) &
+ eps_scbase(i,j),sigma_scbase(i,j),chi_scbase(i,j,1),&
+ chi_scbase(i,j,2),chipp_scbase(i,j,1),chipp_scbase(i,j,2)
+ write(*,*) "eps",eps_scbase(i,j)
+ read(isidep_scbase,*) &
+ (alphasur_scbase(k,i,j),k=1,4),sigmap1_scbase(i,j),sigmap2_scbase(i,j), &
+ chis_scbase(i,j,1),chis_scbase(i,j,2)
+ read(isidep_scbase,*) &
+ dhead_scbasei(i,j), &
+ dhead_scbasej(i,j), &
+ rborn_scbasei(i,j),rborn_scbasej(i,j)
+ read(isidep_scbase,*) &
+ (wdipdip_scbase(k,i,j),k=1,3), &
+ (wqdip_scbase(k,i,j),k=1,2)
+ read(isidep_scbase,*) &
+ alphapol_scbase(i,j), &
+ epsintab_scbase(i,j)
+ END DO
+ END DO
+ allocate(aa_scbase(ntyp_molec(1),ntyp_molec(2)))
+ allocate(bb_scbase(ntyp_molec(1),ntyp_molec(2)))
+
+ do i=1,ntyp_molec(1)
+ do j=1,ntyp_molec(2)-1
+ epsij=eps_scbase(i,j)
+ rrij=sigma_scbase(i,j)
+! r0(i,j)=rrij
+! r0(j,i)=rrij
+ rrij=rrij**expon
+! epsij=eps(i,j)
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_scbase(i,j)=epsij*rrij*rrij
+ bb_scbase(i,j)=-sigeps*epsij*rrij
+ enddo
+ enddo
+!-----------------READING PEP BASE POTENTIALS-------------------
+ allocate(eps_pepbase(ntyp_molec(2)))
+ allocate(sigma_pepbase(ntyp_molec(2)))
+ allocate(chi_pepbase(ntyp_molec(2),2))
+ allocate(chipp_pepbase(ntyp_molec(2),2))
+ allocate(alphasur_pepbase(4,ntyp_molec(2)))
+ allocate(sigmap1_pepbase(ntyp_molec(2)))
+ allocate(sigmap2_pepbase(ntyp_molec(2)))
+ allocate(chis_pepbase(ntyp_molec(2),2))
+ allocate(wdipdip_pepbase(3,ntyp_molec(2)))
+
+
+ do j=1,ntyp_molec(2)-1 ! without U then we will take T for U
+ write (*,*) "Im in ", i, " ", j
+ read(isidep_pepbase,*) &
+ eps_pepbase(j),sigma_pepbase(j),chi_pepbase(j,1),&
+ chi_pepbase(j,2),chipp_pepbase(j,1),chipp_pepbase(j,2)
+ write(*,*) "eps",eps_pepbase(j)
+ read(isidep_pepbase,*) &
+ (alphasur_pepbase(k,j),k=1,4),sigmap1_pepbase(j),sigmap2_pepbase(j), &
+ chis_pepbase(j,1),chis_pepbase(j,2)
+ read(isidep_pepbase,*) &
+ (wdipdip_pepbase(k,j),k=1,3)
+ END DO
+ allocate(aa_pepbase(ntyp_molec(2)))
+ allocate(bb_pepbase(ntyp_molec(2)))
+
+ do j=1,ntyp_molec(2)-1
+ epsij=eps_pepbase(j)
+ rrij=sigma_pepbase(j)
+! r0(i,j)=rrij
+! r0(j,i)=rrij
+ rrij=rrij**expon
+! epsij=eps(i,j)
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_pepbase(j)=epsij*rrij*rrij
+ bb_pepbase(j)=-sigeps*epsij*rrij
+ enddo
+!--------------READING SC PHOSPHATE-------------------------------------
+ allocate(eps_scpho(ntyp_molec(1)))
+ allocate(sigma_scpho(ntyp_molec(1)))
+ allocate(chi_scpho(ntyp_molec(1),2))
+ allocate(chipp_scpho(ntyp_molec(1),2))
+ allocate(alphasur_scpho(4,ntyp_molec(1)))
+ allocate(sigmap1_scpho(ntyp_molec(1)))
+ allocate(sigmap2_scpho(ntyp_molec(1)))
+ allocate(chis_scpho(ntyp_molec(1),2))
+ allocate(wqq_scpho(ntyp_molec(1)))
+ allocate(wqdip_scpho(2,ntyp_molec(1)))
+ allocate(alphapol_scpho(ntyp_molec(1)))
+ allocate(epsintab_scpho(ntyp_molec(1)))
+ allocate(dhead_scphoi(ntyp_molec(1)))
+ allocate(rborn_scphoi(ntyp_molec(1)))
+ allocate(rborn_scphoj(ntyp_molec(1)))
+ allocate(alphi_scpho(ntyp_molec(1)))
+
+
+! j=1
+ do j=1,ntyp_molec(1) ! without U then we will take T for U
+ write (*,*) "Im in scpho ", i, " ", j
+ read(isidep_scpho,*) &
+ eps_scpho(j),sigma_scpho(j),chi_scpho(j,1),&
+ chi_scpho(j,2),chipp_scpho(j,1),chipp_scpho(j,2)
+ write(*,*) "eps",eps_scpho(j)
+ read(isidep_scpho,*) &
+ (alphasur_scpho(k,j),k=1,4),sigmap1_scpho(j),sigmap2_scpho(j), &
+ chis_scpho(j,1),chis_scpho(j,2)
+ read(isidep_scpho,*) &
+ (wqdip_scpho(k,j),k=1,2),wqq_scpho(j),dhead_scphoi(j)
+ read(isidep_scpho,*) &
+ epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j), &
+ alphi_scpho(j)
+
+ END DO
+ allocate(aa_scpho(ntyp_molec(1)))
+ allocate(bb_scpho(ntyp_molec(1)))
+
+ do j=1,ntyp_molec(1)
+ epsij=eps_scpho(j)
+ rrij=sigma_scpho(j)
+! r0(i,j)=rrij
+! r0(j,i)=rrij
+ rrij=rrij**expon
+! epsij=eps(i,j)
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_scpho(j)=epsij*rrij*rrij
+ bb_scpho(j)=-sigeps*epsij*rrij
+ enddo
+
+
+ read(isidep_peppho,*) &
+ eps_peppho,sigma_peppho
+ read(isidep_peppho,*) &
+ (alphasur_peppho(k),k=1,4),sigmap1_peppho,sigmap2_peppho
+ read(isidep_peppho,*) &
+ (wqdip_peppho(k),k=1,2)
+
+ epsij=eps_peppho
+ rrij=sigma_peppho
+! r0(i,j)=rrij
+! r0(j,i)=rrij
+ rrij=rrij**expon
+! epsij=eps(i,j)
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_peppho=epsij*rrij*rrij
+ bb_peppho=-sigeps*epsij*rrij
+
allocate(aad(ntyp,2),bad(ntyp,2)) !(ntyp,2)
bad(:,:)=0.0D0
write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,&
' v3ss:',v3ss
endif
+ if (shield_mode.gt.0) then
+ pi=4.0D0*datan(1.0D0)
+!C VSolvSphere the volume of solving sphere
+ print *,pi,"pi"
+!C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+!C there will be no distinction between proline peptide group and normal peptide
+!C group in case of shielding parameters
+ VSolvSphere=4.0/3.0*pi*(4.50d0)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(4.50/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+!C long axis of side chain
+ do i=1,ntyp
+ long_r_sidechain(i)=vbldsc0(1,i)
+! if (scelemode.eq.0) then
+ short_r_sidechain(i)=sigma(i,i)/sqrt(2.0)
+ if (short_r_sidechain(i).eq.0.0) short_r_sidechain(i)=0.2
+! else
+! short_r_sidechain(i)=sigma(i,i)
+! endif
+ write(iout,*) "parame for long and short axis",i,vbldsc0(1,i),&
+ sigma0(i)
+ enddo
+ buff_shield=1.0d0
+ endif
+
return
111 write (iout,*) "Error reading bending energy parameters."
goto 999
use control_data
use compare_data
use MPI_data
- use control, only: rescode,sugarcode
+! use control, only: rescode,sugarcode
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
character(len=80) :: card
real(kind=8),dimension(3,20) :: sccor
integer :: kkk,lll,icha,kupa,molecule,counter,seqalingbegin !rescode,
- integer :: isugar,molecprev
+ integer :: isugar,molecprev,firstion
character*1 :: sugar
real(kind=8) :: cou
real(kind=8),dimension(3) :: ccc
! write (2,*) "UNRES_PDB",unres_pdb
ires=0
ires_old=0
+#ifdef WHAM_RUN
+ do i=1,nres
+ do j=1,5
+ itype(i,j)=0
+ enddo
+ enddo
+#endif
nres=0
iii=0
lsecondary=.false.
nhfrag=0
nbfrag=0
+ do j=1,5
+ nres_molec(j)=0
+ enddo
+
+
!-----------------------------
allocate(hfrag(2,maxres/3)) !(2,maxres/3)
allocate(bfrag(4,maxres/3)) !(4,maxres/3)
-
+ if(.not. allocated(istype)) allocate(istype(maxres))
do i=1,100000
read (ipdbin,'(a80)',end=10) card
-! write (iout,'(a)') card
+ write (iout,'(a)') card
if (card(:5).eq.'HELIX') then
nhfrag=nhfrag+1
lsecondary=.true.
if (atom.eq.'CA '.or.atom.eq.'N ') then
molecule=1
itype(ires,molecule)=rescode(ires,res,0,molecule)
+ firstion=0
! nres_molec(molecule)=nres_molec(molecule)+1
else
molecule=2
- itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+ itype(ires,molecule)=rescode(ires,res(2:3),0,molecule)
! nres_molec(molecule)=nres_molec(molecule)+1
read (card(19:19),'(a1)') sugar
isugar=sugarcode(sugar,ires)
do j=1,3
c(j,ires)=c(j,ires)+ccc(j)/5.0
enddo
+ print *,counter,molecule
if (counter.eq.5) then
! iii=iii+1
nres_molec(molecule)=nres_molec(molecule)+1
+ firstion=0
! do j=1,3
! sccor(j,iii)=c(j,ires)
! enddo
! print *,ires,istype(ires)
endif
if (unres_pdb) then
+ molecule=2
+! print *,"nres_molec(molecule)",nres_molec(molecule),ires
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
+ nres_molec(molecule)=nres_molec(molecule)+1
+ print *,"nres_molec(molecule)",nres_molec(molecule),ires
+
else
iii=iii+1
read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3)
endif
+ else if ((atom.eq."C1'").and.unres_pdb) then
+ iii=iii+1
+ read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3)
! write (*,*) card(23:27),ires,itype(ires,1)
else if (atom.ne.'O'.and.atom(1:1).ne.'H' .and. &
atom.ne.'N' .and. atom.ne.'C' .and. &
endif
endif
else if ((ions).and.(card(1:6).eq.'HETATM')) then
-
+ if (firstion.eq.0) then
+ firstion=1
+ if (unres_pdb) then
+ do j=1,3
+ dc(j,ires)=sccor(j,iii)
+ enddo
+ else
+ call sccenter(ires,iii,sccor)
+ endif
+ endif
read (card(12:16),*) atom
print *,"HETATOM", atom
read (card(18:20),'(a3)') res
if (molecule.ne.5) molecprev=molecule
molecule=5
nres_molec(molecule)=nres_molec(molecule)+1
- itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+ print *,"HERE",nres_molec(molecule)
+ res=res(2:3)//' '
+ itype(ires,molecule)=rescode(ires,res,0,molecule)
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
endif
endif !atom
! Calculate dummy residue coordinates inside the "chain" of a multichain
! system
nres=ires
- if (ires_old.ne.ires) nres_molec(molecule)=nres_molec(molecule)-2
-! print *,'I have', nres_molec(:)
+ if (((ires_old.ne.ires).and.(molecule.ne.5)) &
+ ) &
+ nres_molec(molecule)=nres_molec(molecule)-2
+ print *,'I have',nres, nres_molec(:)
do k=1,4 ! ions are without dummy
if (nres_molec(k).eq.0) cycle
! 16/01/2014 by Adasko: Adding to dummy atoms in the chain
! first is connected prevous chain (itype(i+1,1).eq.ntyp1)=true
! second dummy atom is conected to next chain itype(i+1,1).eq.ntyp1=false
- if (unres_pdb) then
+! if (unres_pdb) then
! 2/15/2013 by Adam: corrected insertion of the last dummy residue
! print *,i,'tu dochodze'
- call refsys(i-3,i-2,i-1,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif !fail
+! call refsys(i-3,i-2,i-1,e1,e2,e3,fail)
+! if (fail) then
+! e2(1)=0.0d0
+! e2(2)=1.0d0
+! e2(3)=0.0d0
+! endif !fail
! print *,i,'a tu?'
- do j=1,3
- c(j,i)=c(j,i-1)-1.9d0*e2(j)
- enddo
- else !unres_pdb
+! do j=1,3
+! c(j,i)=c(j,i-1)-1.9d0*e2(j)
+! enddo
+! else !unres_pdb
do j=1,3
dcj=(c(j,i-2)-c(j,i-3))/2.0
if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i-1)+dcj
c(j,nres+i)=c(j,i)
enddo
- endif !unres_pdb
+! endif !unres_pdb
else !itype(i+1,1).eq.ntyp1
- if (unres_pdb) then
+! if (unres_pdb) then
! 2/15/2013 by Adam: corrected insertion of the first dummy residue
- call refsys(i+1,i+2,i+3,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
+! call refsys(i+1,i+2,i+3,e1,e2,e3,fail)
+! if (fail) then
+! e2(1)=0.0d0
+! e2(2)=1.0d0
+! e2(3)=0.0d0
+! endif
do j=1,3
c(j,i)=c(j,i+1)-1.9d0*e2(j)
enddo
- else !unres_pdb
+! else !unres_pdb
do j=1,3
dcj=(c(j,i+3)-c(j,i+2))/2.0
if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i+1)-dcj
c(j,nres+i)=c(j,i)
enddo
- endif !unres_pdb
+! endif !unres_pdb
endif !itype(i+1,1).eq.ntyp1
endif !itype.eq.ntyp1
if (molecule.eq.5) molecule=molecprev
itype(nres,molecule)=ntyp1_molec(molecule)
nres_molec(molecule)=nres_molec(molecule)+1
- if (unres_pdb) then
+! if (unres_pdb) then
! 2/15/2013 by Adam: corrected insertion of the last dummy residue
- call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
- do j=1,3
- c(j,nres)=c(j,nres-1)-1.9d0*e2(j)
- enddo
- else
+! call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
+! if (fail) then
+! e2(1)=0.0d0
+! e2(2)=1.0d0
+! e2(3)=0.0d0
+! endif
+! do j=1,3
+! c(j,nres)=c(j,nres-1)-1.9d0*e2(j)
+! enddo
+! else
do j=1,3
dcj=(c(j,nres-2)-c(j,nres-3))/2.0
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
- endif
+! endif
endif
! print *,'I have',nres, nres_molec(:)
if (lprn) then
write (iout,'(/a)') &
"Cartesian coordinates of the reference structure"
- write (iout,'(a,3(3x,a5),5x,3(3x,a5))') &
+ write (iout,'(a,16x,3(3x,a5),5x,3(3x,a5))') &
"Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
do ires=1,nres
- write (iout,'(5(a3,1x),i3,3f8.3,5x,3f8.3)') &
+ write (iout,'(5(a3,1x),i5,3f8.3,5x,3f8.3)') &
(restyp(itype(ires,j),j),j=1,5),ires,(c(j,ires),j=1,3),&
(c(j,ires+nres),j=1,3)
enddo
write (iout,'(a)') &
"Backbone and SC coordinates as read from the PDB"
do ires=1,nres
- write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') &
+ write (iout,'(i5,i3,2x,a,3f8.3,5x,3f8.3)') &
ires,itype(ires,1),restyp(itype(ires,1),1),(c(j,ires),j=1,3),&
(c(j,nres+ires),j=1,3)
enddo
! NOW LETS ROCK! SORTING
allocate(c_temporary(3,2*nres))
allocate(itype_temporary(nres,5))
- allocate(molnum(nres))
+ if (.not.allocated(molnum)) allocate(molnum(nres+1))
+ if (.not.allocated(istype)) write(iout,*) &
+ "SOMETHING WRONG WITH ISTYTPE"
allocate(istype_temp(nres))
itype_temporary(:,:)=0
seqalingbegin=1
enddo
itype_temporary(seqalingbegin,k)=itype(i,k)
+ print *,i,k,itype(i,k),itype_temporary(seqalingbegin,k),seqalingbegin
istype_temp(seqalingbegin)=istype(i)
molnum(seqalingbegin)=k
seqalingbegin=seqalingbegin+1
istype(i)=istype_temp(i)
enddo
enddo
- if (itype(1,1).eq.ntyp1) then
- nsup=nsup-1
- nstart_sup=2
- if (unres_pdb) then
+! if (itype(1,1).eq.ntyp1) then
+! nsup=nsup-1
+! nstart_sup=2
+! if (unres_pdb) then
! 2/15/2013 by Adam: corrected insertion of the first dummy residue
- call refsys(2,3,4,e1,e2,e3,fail)
- if (fail) then
- e2(1)=0.0d0
- e2(2)=1.0d0
- e2(3)=0.0d0
- endif
- do j=1,3
- c(j,1)=c(j,2)-1.9d0*e2(j)
- enddo
- else
- do j=1,3
- dcj=(c(j,4)-c(j,3))/2.0
- c(j,1)=c(j,2)-dcj
- c(j,nres+1)=c(j,1)
- enddo
- endif
- endif
+! call refsys(2,3,4,e1,e2,e3,fail)
+! if (fail) then
+! e2(1)=0.0d0
+! e2(2)=1.0d0
+! e2(3)=0.0d0
+! endif
+! do j=1,3
+! c(j,1)=c(j,2)-1.9d0*e2(j)
+! enddo
+! else
+! do j=1,3
+! dcj=(c(j,4)-c(j,3))/2.0
+! c(j,1)=c(j,2)-dcj
+! c(j,nres+1)=c(j,1)
+! enddo
+! endif
+! endif
if (lprn) then
write (iout,'(/a)') &
"Cartesian coordinates of the reference structure after sorting"
- write (iout,'(a,3(3x,a5),5x,3(3x,a5))') &
+ write (iout,'(a,16x,3(3x,a5),5x,3(3x,a5))') &
"Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
do ires=1,nres
- write (iout,'(5(a3,1x),i3,3f8.3,5x,3f8.3)') &
+ write (iout,'(5(a3,1x),i5,3f8.3,5x,3f8.3)') &
(restyp(itype(ires,j),j),j=1,5),ires,(c(j,ires),j=1,3),&
(c(j,ires+nres),j=1,3)
enddo
write (iout,*) "symetr", symetr
do i=1,nres
lll=lll+1
-!c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+! 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
! write (iout,*) "spraw lancuchy",chain_length,symetr
! do i=1,4
! do kkk=1,chain_length
-! write (iout,*) itype(kkk),(chain_rep(j,kkk,i), j=1,3)
+! write (iout,*) itype(kkk,1),(chain_rep(j,kkk,i), j=1,3)
! enddo
! enddo
! enddiagnostic
cou=0
do kkk=1,symetr
icha=tabperm(i,kkk)
-! write (iout,*) i,icha
+ write (iout,*) i,icha
do lll=1,chain_length
cou=cou+1
if (cou.le.nres) then
kupa=mod(lll,chain_length)
iprzes=(kkk-1)*chain_length+lll
if (kupa.eq.0) kupa=chain_length
-! write (iout,*) "kupa", kupa
+ 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
cref(3,i,kkk),cref(1,nres+i,kkk),&
cref(2,nres+i,kkk),cref(3,nres+i,kkk)
enddo
- 100 format (//' alpha-carbon coordinates ',&
+ 100 format (//' alpha-carbon coordinates ',&
' centroid coordinates'/ &
' ', 6X,'X',11X,'Y',11X,'Z', &
10X,'X',11X,'Y',11X,'Z')
- 110 format (a,'(',i3,')',6f12.5)
+ 110 format (a,'(',i5,')',6f12.5)
enddo
!c enddiag
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
call readi(controlcard,'TUBEMOD',tubemode,0)
+ print *,"SCELE",scelemode
+ call readi(controlcard,"SCELEMODE",scelemode,0)
+ print *,"SCELE",scelemode
+
+! elemode = 0 is orignal UNRES electrostatics
+! elemode = 1 is "Momo" potentials in progress
+! elemode = 2 is in development EVALD
write (iout,*) TUBEmode,"TUBEMODE"
if (TUBEmode.gt.0) then
call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
write (iout,'(2a)') diagmeth(kdiag),&
' routine used to diagonalize matrices.'
if (shield_mode.gt.0) then
- pi=3.141592d0
+ pi=4.0D0*datan(1.0D0)
!C VSolvSphere the volume of solving sphere
-!C print *,pi,"pi"
+ print *,pi,"pi"
!C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
!C there will be no distinction between proline peptide group and normal peptide
!C group in case of shielding parameters
- VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
- VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+ VSolvSphere=4.0/3.0*pi*(4.50d0)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(4.50/2.0)**3
write (iout,*) VSolvSphere,VSolvSphere_div
!C long axis of side chain
- do i=1,ntyp
- long_r_sidechain(i)=vbldsc0(1,i)
- short_r_sidechain(i)=sigma0(i)
- write(iout,*) "parame for long and short axis",i,vbldsc0(1,i),&
- sigma0(i)
- enddo
+! do i=1,ntyp
+! long_r_sidechain(i)=vbldsc0(1,i)
+! short_r_sidechain(i)=sigma0(i)
+! write(iout,*) "parame for long and short axis",i,vbldsc0(1,i),&
+! sigma0(i)
+! enddo
buff_shield=1.0d0
endif
return
! character(len=80) :: ucase
character(len=320) :: controlcard
!el local variables
- integer :: i
+ integer :: i,j
real(kind=8) :: eta
call card_concat(controlcard,.true.)
large = index(controlcard,"LARGE").gt.0
print_compon = index(controlcard,"PRINT_COMPON").gt.0
rattle = index(controlcard,"RATTLE").gt.0
+ preminim=(index(controlcard,'PREMINIM').gt.0)
+ write (iout,*) "PREMINIM ",preminim
+ dccart=(index(controlcard,'CART').gt.0)
+ if (preminim) call read_minim
! if performing umbrella sampling, fragments constrained are read from the fragment file
nset=0
if(usampl) then
if(me.eq.king.or..not.out1file) &
write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:",&
eta
- gamp=scal_fric*(pstok(i)+rwat)*eta
- stdfp=dsqrt(2*Rb*t_bath/d_time)
- allocate(gamsc(ntyp1),stdfsc(ntyp1)) !(ntyp1)
+! allocate(gamp
+ do j=1,5 !types of molecules
+ gamp(j)=scal_fric*(pstok(j)+rwat)*eta
+ stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
+ enddo
+ allocate(gamsc(ntyp1,5),stdfsc(ntyp1,5)) !(ntyp1)
+ do j=1,5 !types of molecules
do i=1,ntyp
- gamsc(i)=scal_fric*(restok(i,1)+rwat)*eta
- stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+ gamsc(i,j)=scal_fric*(restok(i,j)+rwat)*eta
+ stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
enddo
+ enddo
+
if(me.eq.king.or..not.out1file)then
write (iout,'(/2a/)') &
"Radii of site types and friction coefficients and std's of",&
" stochastic forces of fully exposed sites"
- write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
+ write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp(1),stdfp*dsqrt(gamp(1))
do i=1,ntyp
write (iout,'(a5,f5.2,2f10.5)') restyp(i,1),restok(i,1),&
- gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
+ gamsc(i,1),stdfsc(i,1)*dsqrt(gamsc(i,1))
enddo
endif
else if (tbf) then
open (iliptranpar,file=liptranname,status='old',action='read')
call getenv_loc('TUBEPAR',tubename)
open (itube,file=tubename,status='old',action='read')
+ call getenv_loc('IONPAR',ionname)
+ open (iion,file=ionname,status='old',action='read')
! print *,"Processor",myrank," opened file ISIDEP"
! print *,"Processor",myrank," opened parameter files"
open (iliptranpar,file=liptranname,status='old')
call getenv_loc('TUBEPAR',tubename)
open (itube,file=tubename,status='old')
+ call getenv_loc('IONPAR',ionname)
+ open (iion,file=ionname,status='old')
#else
open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',&
readonly)
open (itordp_nucl,file=tordname_nucl,status='old',action='read')
call getenv_loc('SIDEPAR_NUCL',sidename_nucl)
open (isidep_nucl,file=sidename_nucl,status='old',action='read')
+ call getenv_loc('SIDEPAR_SCBASE',sidename_scbase)
+ open (isidep_scbase,file=sidename_scbase,status='old',action='read')
+ call getenv_loc('PEPPAR_PEPBASE',pepname_pepbase)
+ open (isidep_pepbase,file=pepname_pepbase,status='old',action='read')
+ call getenv_loc('SCPAR_PHOSPH',pepname_scpho)
+ open (isidep_scpho,file=pepname_scpho,status='old',action='read')
+ call getenv_loc('PEPPAR_PHOSPH',pepname_peppho)
+ open (isidep_peppho,file=pepname_peppho,status='old',action='read')
+
call getenv_loc('LIPTRANPAR',liptranname)
open (iliptranpar,file=liptranname,status='old',action='read')
call getenv_loc('TUBEPAR',tubename)
open (itube,file=tubename,status='old',action='read')
+ call getenv_loc('IONPAR',ionname)
+ open (iion,file=ionname,status='old',action='read')
#ifndef CRYST_SC
call getenv_loc('ROTPARPDB',rotname_pdb)
projects / unres4.git / blobdiff