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)
-
+ 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)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
print *,msc(i,5),restok(i,5)
enddo
ip(5)=0.2
epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
(alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
chiscat(i,j),chiscat(j,i), &
+ 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), &
! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
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)
+ 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
endif
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'))