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,&
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)
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
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
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
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
+ print *,"HERE",nres_molec(molecule)
itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
endif
! 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
+ if ((ires_old.ne.ires).and.(molecule.ne.5)) &
+ nres_molec(molecule)=nres_molec(molecule)-2
! print *,'I have', nres_molec(:)
do k=1,4 ! ions are without dummy
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
! 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.)
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 (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