enddo
enddo
endif
+ if (oldion.eq.1) then
do i=1,ntyp_molec(5)
read(iion,*) msc(i,5),restok(i,5)
print *,msc(i,5),restok(i,5)
read (iion,*) (catprm(i,k),i=1,ncatprotparm)
enddo
print *, catprm
+ endif
! read (iion,*) (vcatprm(k),k=1,ncatprotpram)
!----------------------------------------------------
allocate(a0thet(-ntyp:ntyp),theta0(-ntyp:ntyp))
enddo
#else
allocate(iloctyp(-nloctyp:nloctyp))
+ allocate(itype2loc(-ntyp1:ntyp1))
iloctyp(0)=10
iloctyp(1)=9
iloctyp(2)=20
enddo
enddo
endif
+#ifndef NEWCORR
+ do i=1,ntyp1
+ itype2loc(i)=itortyp(i)
+ enddo
+#endif
+
ELSE IF (TOR_MODE.eq.1) THEN
!C read valence-torsional parameters
allocate(wstate(4,ntyp,ntyp))
allocate(dhead(2,2,ntyp,ntyp))
allocate(nstate(ntyp,ntyp))
+ allocate(debaykap(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)
+ eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii
+ (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & !6 w tej linii
+ chis(i,j),chis(j,i), & !2 w tej linii
+ nstate(i,j),(wstate(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
+ dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),& ! 4 w tej linii
+ dtail(1,i,j),dtail(2,i,j), & ! 2 w tej lini
+ epshead(i,j),sig0head(i,j), & ! 2 w tej linii
+ rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), & ! 5 w tej linii
+ alphapol(i,j),alphapol(j,i), & ! 2 w tej linii
+ (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii
+ IF ((LaTeX).and.(i.gt.24)) then
+ write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), &
+ eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii
+ (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & !6 w tej linii
+ chis(i,j),chis(j,i) !2 w tej linii
+ endif
+ print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i), wqdip(1,i,j)
+ END DO
+ END DO
+ do i=1,ntyp
+ do j=1,i
+ IF ((LaTeX).and.(i.gt.24)) then
+ write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), &
+ dhead(1,1,i,j),dhead(2,1,i,j),& ! 2 w tej linii
+ dtail(1,i,j),dtail(2,i,j), & ! 2 w tej lini
+ epshead(i,j),sig0head(i,j), & ! 2 w tej linii
+ rborn(i,j),rborn(j,i), & ! 3 w tej linii
+ alphapol(i,j),alphapol(j,i), & ! 2 w tej linii
+ (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii
+ endif
END DO
END DO
DO i = 1, ntyp
wquad(i,j) = wquad(j,i)
epsintab(i,j) = epsintab(j,i)
+ debaykap(i,j)=debaykap(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)
! v1ss=0.0d0
! v2ss=0.0d0
! v3ss=0.0d0
+
+! Ions by Aga
+
+ allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
+ allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
+ allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
+ allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp))
+ allocate(epsintabcat(ntyp,ntyp))
+ allocate(dtailcat(2,ntyp,ntyp))
+ allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp))
+ allocate(wqdipcat(2,ntyp,ntyp))
+ allocate(wstatecat(4,ntyp,ntyp))
+ allocate(dheadcat(2,2,ntyp,ntyp))
+ allocate(nstatecat(ntyp,ntyp))
+ allocate(debaykapcat(ntyp,ntyp))
+
+ if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
+ if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
+! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+
+
+ allocate (ichargecat(ntyp_molec(5)))
+! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
+ if (oldion.eq.0) then
+ if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
+ allocate(icharge(1:ntyp1))
+ read(iion,*) (icharge(i),i=1,ntyp)
+ else
+ read(iion,*) ijunk
+ endif
+
+ do i=1,ntyp_molec(5)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
+ print *,msc(i,5),restok(i,5)
+ enddo
+ ip(5)=0.2
+
+ do j=1,ntyp_molec(5)
+ do i=1,ntyp
+! do j=1,ntyp_molec(5)
+! write (*,*) "Im in ALAB", i, " ", j
+ read(iion,*) &
+ epscat(i,j),sigmacat(i,j), &
+! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
+ chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), &
+
+ (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
+! chiscat(i,j),chiscat(j,i), &
+ chis1cat(i,j),chis2cat(i,j), &
+
+ nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
+ dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&
+ dtailcat(1,i,j),dtailcat(2,i,j), &
+ epsheadcat(i,j),sig0headcat(i,j), &
+!wdipcat = w1 , w2
+! rborncat(i,j),rborncat(j,i),&
+ rborn1cat(i,j),rborn2cat(i,j),&
+ (wqdipcat(k,i,j),k=1,2), &
+ alphapolcat(i,j),alphapolcat(j,i), &
+ (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
+! if (i.eq.1) then
+! write (iout,*) 'i= ', i, ' j= ', j
+! write (iout,*) 'epsi0= ', epscat(1,j)
+! write (iout,*) 'sigma0= ', sigmacat(1,j)
+! write (iout,*) 'chi(i,j)= ', chicat(1,j)
+! write (iout,*) 'chi(j,i)= ', chicat(j,1)
+! write (iout,*) 'chip(i,j)= ', chippcat(1,j)
+! write (iout,*) 'chip(j,i)= ', chippcat(j,1)
+! write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+! write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+! write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+! write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+! write (iout,*) 'sig1= ', sigmap1cat(1,j)
+! write (iout,*) 'chis(i,j)= ', chiscat(1,j)
+! write (iout,*) 'chis(j,i)= ', chiscat(j,1)
+! write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+! write (iout,*) 'a1= ', rborncat(j,1)
+! write (iout,*) 'a2= ', rborncat(1,j)
+! write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+! write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+! write (iout,*) 'w1= ', wqdipcat(1,1,j)
+! write (iout,*) 'w2= ', wqdipcat(2,1,j)
+! endif
+
+!
+! If ((i.eq.1).and.(j.eq.27)) then
+! write (iout,*) 'SEP'
+! Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+! Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+! endif
+
+ END DO
+ END DO
+ allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ epsij=epscat(i,j)
+ rrij=sigmacat(i,j)
+ rrij=rrij**expon
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_aq_cat(i,j)=epsij*rrij*rrij
+ bb_aq_cat(i,j)=-sigeps*epsij*rrij
+ enddo
+ enddo
+
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ if (i.eq.1) then
+ write (iout,*) 'i= ', i, ' j= ', j
+ write (iout,*) 'epsi0= ', epscat(i,j)
+ write (iout,*) 'sigma0= ', sigmacat(i,j)
+ write (iout,*) 'chi1= ', chi1cat(i,j)
+ write (iout,*) 'chi1= ', chi2cat(i,j)
+ write (iout,*) 'chip1= ', chipp1cat(1,j)
+ write (iout,*) 'chip2= ', chipp2cat(1,j)
+ write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+ write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+ write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+ write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+ write (iout,*) 'sig1= ', sigmap1cat(1,j)
+ write (iout,*) 'sig2= ', sigmap2cat(1,j)
+ write (iout,*) 'chis1= ', chis1cat(1,j)
+ write (iout,*) 'chis1= ', chis2cat(1,j)
+ write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j)
+ write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j)
+ write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+ write (iout,*) 'dhead2= ', dheadcat(1,2,1,j)
+ write (iout,*) 'a1= ', rborn1cat(i,j)
+ write (iout,*) 'a2= ', rborn2cat(i,j)
+ write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+ write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+ write (iout,*) 'alphapol2= ', alphapolcat(j,1)
+ write (iout,*) 'w1= ', wqdipcat(1,1,j)
+ write (iout,*) 'w2= ', wqdipcat(2,1,j)
+ write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(1,j)
+ endif
+
+ If ((i.eq.1).and.(j.eq.27)) then
+ write (iout,*) 'SEP'
+ Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+ Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+ endif
+
+ enddo
+ enddo
+
+ endif
+
if(me.eq.king) then
write (iout,'(/a)') "Disulfide bridge parameters:"
endif
do j=1,3
! c(j,1)=c(j,2)-1.9d0*e2(j)
- c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
+ c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0)
enddo
else
do j=1,3
with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
protein=index(controlcard,"PROTEIN").gt.0
ions=index(controlcard,"IONS").gt.0
+ call readi(controlcard,'OLDION',oldion,1)
nucleic=index(controlcard,"NUCLEIC").gt.0
write (iout,*) "with_theta_constr ",with_theta_constr
AFMlog=(index(controlcard,'AFM'))
! 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)
projects / unres4.git / blobdiff