! include 'COMMON.CONTROL'
! include 'COMMON.MUCA'
! include 'COMMON.TIME1'
- integer ::i,j,ind,itime,k
+ integer ::i,j,ind,itime,mnum
real(kind=8) :: zapas(6*nres) !,muca_factor !maxres6=6*maxres
real(kind=8) :: rs(dimen),xsolv(dimen)
#ifdef CHECK5DSOL
real(kind=8) :: rscheck(dimen),rsold(dimen)
#endif
- logical :: lprn = .false.
+ logical :: lprn = .true.
!el common /cipiszcze/ itime
itime = itt_comm
enddo
write (iout,*) "Potential forces sidechain"
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.ntyp1) &
+ if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) &
write (iout,'(i5,3e15.5,5x,3e15.5)') i,(-gxcart(j,i),j=1,3)
enddo
endif
do j=1,3
ind=1
do i=nnt,nct
- if (itype(i).eq.10 .or. itype(i).eq.ntyp1)then
+ if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1)then
rs(ind)=-gcart(j,i)-gxcart(j,i)
ind=ind+1
else
#endif
ind=1
do i=nnt,nct
- if (itype(i).eq.10 .or. itype(i).eq.ntyp1)then
+ mnum=molnum(i)
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
d_a(j,i)=xsolv(ind)
ind=ind+1
else
d_a(j,0)=d_a(j,nnt)
enddo
do i=nnt,nct
- if (itype(i).eq.10 .or. itype(i).eq.ntyp1) then
+ mnum=molnum(i)
+! if (itype(i,1).eq.10 .or. itype(i,1).eq.ntyp1) then
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum))then
do j=1,3
d_a(j,i)=d_a(j,i+1)-d_a(j,i)
enddo
enddo
if (lprn) write (iout,*) "Potential forces sidechain"
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+ mnum=molnum(i)
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)) then
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') &
i,(-gxcart(j,i),j=1,3)
do j=1,3
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+ mnum=molnum(i)
+! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)) then
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
real(kind=8) :: coeff
integer :: i,j,ind,ind1,k,l,ii,jj,m,m1,ii1,iti,nres2,ierr,nind,mark
real(kind=8) :: ip4
- integer :: iz
+ integer :: iz,mnum
relfeh=1.0d-14
nres2=2*nres
nind=2
endif
do i=nnt+1,nct-1
-! if (iabs(itype(i)).eq.ntyp1) cycle
+! if (iabs(itype(i,1)).eq.ntyp1) cycle
DM(ind)=2*ip4+mp/2
- if (iabs(itype(i)).eq.10 .or. iabs(itype(i)).eq.ntyp1) then
- if (iabs(itype(i)).eq.10) DM(ind)=DM(ind)+msc(10)
+ if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+ if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10)
ind=ind+1
else
- DM(ind)=DM(ind)+isc(iabs(itype(i)))
- DM(ind+1)=msc(iabs(itype(i)))+isc(iabs(itype(i)))
+ DM(ind)=DM(ind)+isc(iabs(itype(i,1)))
+ DM(ind+1)=msc(iabs(itype(i,1)))+isc(iabs(itype(i,1)))
ind=ind+2
endif
enddo
ind=1
do i=nnt,nct
- if (iabs(itype(i)).ne.10 .and.iabs(itype((i))).ne.ntyp1) then
- DU1(ind)=-isc(iabs(itype(i)))
+ if (iabs(itype(i,1)).ne.10 .and.iabs(itype((i))).ne.ntyp1) then
+ DU1(ind)=-isc(iabs(itype(i,1)))
DU1(ind+1)=0.0d0
ind=ind+2
else
ind=1
do i=nnt,nct-1
-! if (iabs(itype(i)).eq.ntyp1) cycle
- write (iout,*) "i",i," itype",itype(i),ntyp1
- if (iabs(itype(i)).ne.10 .and. iabs(itype(i)).ne.ntyp1) then
+ mnum=molnum(i)
+! if (iabs(itype(i,1)).eq.ntyp1) cycle
+ write (iout,*) "i",i," itype",itype(i,1),ntyp1
+ if (iabs(itype(i,1)).ne.10 .and. &
+ iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
DU2(ind)=mp/4-ip4
DU2(ind+1)=0.0d0
ind=ind+2
! Diagonal elements of the dC part of A and the respective friction coefficients
ind=1
ind1=0
+ print *,"TUTUTUT?!",nnt,nct-1
do i=nnt,nct-1
+ mnum=molnum(i)
ind=ind+1
ind1=ind1+1
- coeff=0.25d0*IP
- massvec(ind1)=mp
+ coeff=0.25d0*IP(mnum)
+ massvec(ind1)=mp(mnum)
Gmat(ind,ind)=coeff
+ print *,"i",mp(mnum)
A(ind1,ind)=0.5d0
enddo
m1=nct-nnt+1
ind=0
ind1=0
- msc(ntyp1)=1.0d0
+ do i=1,2
+ msc(ntyp1_molec(i),i)=1.0d0
+ enddo
do i=nnt,nct
ind=ind+1
ii = ind+m
- iti=itype(i)
- massvec(ii)=msc(iabs(iti))
- if (iti.ne.10 .and. iti.ne.ntyp1) then
+ mnum=molnum(i)
+ iti=itype(i,mnum)
+ massvec(ii)=msc(iabs(iti),mnum)
+ if (iti.ne.10 .and. iti.ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
- Gmat(ii1,ii1)=ISC(iabs(iti))
+ Gmat(ii1,ii1)=ISC(iabs(iti),mnum)
endif
enddo
! Off-diagonal elements of the dX part of A
ind=0
k=nct-nnt
do i=nnt,nct
- iti=itype(i)
+ iti=itype(i,1)
ind=ind+1
do j=nnt,i
ii = ind
Bmat(1,1)=1.0d0
j=2
do i=nnt,nct
- if (itype(i).eq.10) then
+ mnum=molnum(i)
+ if ((itype(i,1).eq.10).or.(itype(i,mnum).eq.ntyp1_molec(mnum))&
+ .or.(mnum.eq.5)) then
Bmat(i-nnt+2,j-1)=-1
Bmat(i-nnt+2,j)=1
j=j+1
projects / unres4.git / blobdiff