- module geometry
+ module geometry
!-----------------------------------------------------------------------------
use io_units
use names
nres2=2*nres
! Set lprn=.true. for debugging
lprn = .false.
+ print *,"I ENTER CHAINBUILD"
!
! Define the origin and orientation of the coordinate system and locate the
! first three CA's and SC(2).
be1=rad2deg*beta(nres+i,i,nres2+2,i+1)
alfai=0.0D0
if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
- write (iout,1212) restyp(itype(i)),i,dist(i-1,i),&
+ write (iout,1212) restyp(itype(i,1),1),i,dist(i-1,i),&
alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
enddo
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
real(kind=8) :: alphi,omegi,theta2
real(kind=8) :: dsci,dsci_inv,sinalphi,cosalphi,cosomegi,sinomegi
real(kind=8) :: xp,yp,zp,cost2,sint2,rj
-! dsci=dsc(itype(i))
-! dsci_inv=dsc_inv(itype(i))
+! dsci=dsc(itype(i,1))
+! dsci_inv=dsc_inv(itype(i,1))
dsci=vbld(i+nres)
dsci_inv=vbld_inv(i+nres)
#ifdef OSF
xx(1)= xp*cost2+yp*sint2
xx(2)=-xp*sint2+yp*cost2
xx(3)= zp
-!d print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i)),i,
+!d print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i,1)),i,
!d & xp,yp,zp,(xx(k),k=1,3)
do j=1,3
xloc(j,i)=xx(j)
be=0.0D0
if (i.gt.2) then
if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
- if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+ if ((itype(i,1).ne.10).and.(itype(i-1,1).ne.10)) then
tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
endif
- if (itype(i-1).ne.10) then
+ if (itype(i-1,1).ne.10) then
tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
omicron(1,i)=alpha(i-2,i-1,i-1+nres)
omicron(2,i)=alpha(i-1+nres,i-1,i)
endif
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
endif
endif
vbld(i)=dist(i-1,i)
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
vbld_inv(nres+i)=0.0d0
enddo
if (lprn) then
do i=2,nres
- write (iout,1212) restyp(itype(i)),i,vbld(i),&
+ write (iout,1212) restyp(itype(i,1),1),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),&
rad2deg*alph(i),rad2deg*omeg(i)
enddo
print *,'dv=',dv
do 10 it=1,1
if (it.eq.10) goto 10
- open (20,file=restyp(it)//'_distr.sdc',status='unknown')
+ open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
call gen_side(it,90.0D0 * deg2rad,al,om,fail)
close (20)
goto 10
- open (20,file=restyp(it)//'_distr1.sdc',status='unknown')
+ open (20,file=restyp(it,1)//'_distr1.sdc',status='unknown')
do i=0,90
do j=0,72
prob(j,i)=0.0D0
maxsi=100
!d write (iout,*) 'Gen_Rand_conf: nstart=',nstart
if (nstart.lt.5) then
- it1=iabs(itype(2))
- phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3)))
+ it1=iabs(itype(2,1))
+ phi(4)=gen_phi(4,iabs(itype(2,1)),iabs(itype(3,1)))
! write(iout,*)'phi(4)=',rad2deg*phi(4)
- if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4))
+ if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4))
! write(iout,*)'theta(3)=',rad2deg*theta(3)
if (it1.ne.10) then
nsi=0
endif
return 1
endif
- it1=iabs(itype(i-1))
- it2=iabs(itype(i-2))
- it=iabs(itype(i))
+ it1=iabs(itype(i-1,1))
+ it2=iabs(itype(i-2,1))
+ it=iabs(itype(i,1))
! print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
! & ' nit=',nit,' niter=',niter,' maxgen=',maxgen
phi(i+1)=gen_phi(i+1,it1,it)
nres2=2*nres
data redfac /0.5D0/
overlap=.false.
- iti=iabs(itype(i))
+ iti=iabs(itype(i,1))
if (iti.gt.ntyp) return
! Check for SC-SC overlaps.
!d print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
- itj=iabs(itype(j))
+ itj=iabs(itype(j,1))
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
- itj=iabs(itype(j))
+ itj=iabs(itype(j,1))
!d print *,'overlap, p-Sc: i=',i,' j=',j,
!d & ' dist=',dist(nres+j,maxres2+1)
if (dist(nres+j,nres2+3).lt.4.0D0*redfac) then
do ires=1,ioverlap_last
i=ioverlap(ires)
- iti=iabs(itype(i))
+ iti=iabs(itype(i,1))
if (iti.ne.10) then
nsi=0
fail=.true.
! print *,'>>overlap_sc nnt=',nnt,' nct=',nct
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=iabs(itype(i,1))
+ itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
- itypj=iabs(itype(j))
+ itypj=iabs(itype(j,1))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
endif
endif
do i=1,nres-1
+ if (molnum(i).ne.1) cycle
!in wham do i=1,nres
- iti=itype(i)
- if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then
+ iti=itype(i,1)
+ if ((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
+ (iti.ne.ntyp1 .and. itype(i+1,1).ne.ntyp1)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
!test stop
endif
enddo
!el -----
!#ifdef WHAM_RUN
-! if (itype(1).eq.ntyp1) then
+! if (itype(1,1).eq.ntyp1) then
! do j=1,3
! c(j,1)=c(j,2)+(c(j,3)-c(j,4))
! enddo
! endif
-! if (itype(nres).eq.ntyp1) then
+! if (itype(nres,1).eq.ntyp1) then
! do j=1,3
! c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
! enddo
! endif
!#endif
! if (unres_pdb) then
-! if (itype(1).eq.21) then
+! if (itype(1,1).eq.21) then
! theta(3)=90.0d0*deg2rad
! phi(4)=180.0d0*deg2rad
! vbld(2)=3.8d0
! vbld_inv(2)=1.0d0/vbld(2)
! endif
-! if (itype(nres).eq.21) then
+! if (itype(nres,1).eq.21) then
! theta(nres)=90.0d0*deg2rad
! phi(nres)=180.0d0*deg2rad
! vbld(nres)=3.8d0
+(c(j,i+1)-c(j,i))*vbld_inv(i+1))
! in wham c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1)
enddo
- iti=itype(i)
+ iti=itype(i,1)
di=dist(i,nres+i)
!#ifndef WHAM_RUN
! 10/03/12 Adam: Correction for zero SC-SC bond length
- if (itype(i).ne.10 .and. itype(i).ne.ntyp1 .and. di.eq.0.0d0) &
- di=dsc(itype(i))
+
+ if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1 .and. di.eq.0.0d0) &
+ di=dsc(itype(i,molnum(i)))
vbld(i+nres)=di
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
vbld_inv(i+nres)=1.0d0/di
else
vbld_inv(i+nres)=0.0d0
alph(i)=alpha(nres+i,i,nres2+2)
omeg(i)=beta(nres+i,i,nres2+2,i+1)
endif
+ if (iti.ne.0) then
if(me.eq.king.or..not.out1file)then
if (lprn) &
- write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i),&
+ write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i),&
rad2deg*alph(i),rad2deg*omeg(i)
endif
+ else
+ if(me.eq.king.or..not.out1file)then
+ if (lprn) &
+ write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
+ rad2deg*theta(i),rad2deg*phi(i),dsc(iti+1),vbld(nres+i),&
+ rad2deg*alph(i),rad2deg*omeg(i)
+ endif
+ endif
enddo
else if (lprn) then
do i=2,nres
- iti=itype(i)
+ iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
- write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),&
+ write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,dist(i,i-1),&
rad2deg*theta(i),rad2deg*phi(i)
enddo
endif
enddo
enddo
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
do j=1,3
dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
enddo
cosfac=dsqrt(cosfac2)
sinfac2=0.5d0/(1.0d0-costtab(i+1))
sinfac=dsqrt(sinfac2)
- it=itype(i)
+ it=itype(i,1)
if ((it.ne.10).and.(it.ne.ntyp1)) then
!el if (it.ne.10) then
enddo
if (lprn) then
do i=2,nres
- iti=itype(i)
+ iti=itype(i,1)
if(me.eq.king.or..not.out1file) &
- write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i),&
+ write (iout,'(a3,i4,3f10.5)') restyp(iti,1),i,xxref(i),&
yyref(i),zzref(i)
enddo
endif
integer :: i,j,ires,nscat
real(kind=8),dimension(3,20) :: sccor
real(kind=8) :: sccmj
+! print *,"I am in sccenter",ires,nscat
do j=1,3
sccmj=0.0D0
do i=1,nscat
- sccmj=sccmj+sccor(j,i)
+ sccmj=sccmj+sccor(j,i)
+ print *,"insccent", ires,sccor(j,i)
enddo
dc(j,ires)=sccmj/nscat
enddo
do i=1,nres-1
vbld(i+1)=vbl
vbld_inv(i+1)=1.0d0/vbld(i+1)
- vbld(i+1+nres)=dsc(itype(i+1))
- vbld_inv(i+1+nres)=dsc_inv(itype(i+1))
+ vbld(i+1+nres)=dsc(itype(i+1,1))
+ vbld_inv(i+1+nres)=dsc_inv(itype(i+1,1))
! print *,vbld(i+1),vbld(i+1+nres)
enddo
return
do j=1,3
gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4) &
+gloc(nres-2,icg)*dtheta(j,1,3)
- if(itype(2).ne.10) then
+ if(itype(2,1).ne.10) then
gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
endif
do j=1,3
gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ &
gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
- if(itype(2).ne.10) then
+ if(itype(2,1).ne.10) then
gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
endif
- if(itype(3).ne.10) then
+ if(itype(3,1).ne.10) then
gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+ &
gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
endif
gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)* &
dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)* &
dtheta(j,1,5)
- if(itype(3).ne.10) then
+ if(itype(3,1).ne.10) then
gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)* &
dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
endif
- if(itype(4).ne.10) then
+ if(itype(4,1).ne.10) then
gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)* &
dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
endif
+gloc(i-1,icg)*dphi(j,2,i+2)+ &
gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+ &
gloc(nres+i-3,icg)*dtheta(j,1,i+2)
- if(itype(i).ne.10) then
+ if(itype(i,1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+ &
gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
endif
- if(itype(i+1).ne.10) then
+ if(itype(i+1,1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1) &
+gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
endif
dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres) &
+gloc(2*nres-6,icg)* &
dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
- if(itype(nres-2).ne.10) then
+ if(itype(nres-2,1).ne.10) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)* &
dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)* &
domega(j,2,nres-2)
endif
- if(itype(nres-1).ne.10) then
+ if(itype(nres-1,1).ne.10) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,1,nres-1)
do j=1,3
gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+ &
gloc(2*nres-5,icg)*dtheta(j,2,nres)
- if(itype(nres-1).ne.10) then
+ if(itype(nres-1,1).ne.10) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,2,nres-1)
enddo
! The side-chain vector derivatives
do i=2,nres-1
- if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+ if(itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i) &
+gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
! write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
! enddo
if (nres.lt.2) return
- if ((nres.lt.3).and.(itype(1).eq.10)) return
- if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+ if ((nres.lt.3).and.(itype(1,1).eq.10)) return
+ if ((itype(1,1).ne.10).and.(itype(1,1).ne.ntyp1)) then
do j=1,3
!c Derviative was calculated for oposite vector of side chain therefore
! there is "-" sign before gloc_sc
dtauangle(j,1,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* &
dtauangle(j,1,2,3)
- if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
+ if ((itype(2,1).ne.10).and.(itype(2,1).ne.ntyp1)) then
gxcart(j,1)= gxcart(j,1) &
-gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* &
endif
enddo
endif
- if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1)) &
+ if ((nres.ge.3).and.(itype(3,1).ne.10).and.(itype(3,1).ne.ntyp1)) &
then
do j=1,3
gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
! Calculating the remainder of dE/ddc2
do j=1,3
- if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
- if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+ &
+ if((itype(2,1).ne.10).and.(itype(2,1).ne.ntyp1)) then
+ if (itype(1,1).ne.10) gxcart(j,2)=gxcart(j,2)+ &
gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1)) &
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,1).ne.ntyp1)) &
then
gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
!c the - above is due to different vector direction
! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
- if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+ if ((itype(1,1).ne.10).and.(itype(1,1).ne.ntyp1)) then
gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
! write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
- if ((itype(3).ne.10).and.(nres.ge.3)) then
+ if ((itype(3,1).ne.10).and.(nres.ge.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
! write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
endif
- if ((itype(4).ne.10).and.(nres.ge.4)) then
+ if ((itype(4,1).ne.10).and.(nres.ge.4)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
! write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
endif
-! write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
+! write(iout,*) gcart(j,2),itype(2,1),itype(1,1),itype(3,1), "gcart2"
enddo
! If there are more than five residues
if(nres.ge.5) then
do i=3,nres-2
do j=1,3
! write(iout,*) "before", gcart(j,i)
- if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+ if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1)) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg) &
*dtauangle(j,2,3,i+1) &
-gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
*dtauangle(j,1,2,i+2)
! write(iout,*) "new",j,i,
! & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
- if (itype(i-1).ne.10) then
+ if (itype(i-1,1).ne.10) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) &
*dtauangle(j,3,3,i+1)
endif
- if (itype(i+1).ne.10) then
+ if (itype(i+1,1).ne.10) then
gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
*dtauangle(j,3,1,i+2)
gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg) &
*dtauangle(j,3,2,i+2)
endif
endif
- if (itype(i-1).ne.10) then
+ if (itype(i-1,1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* &
dtauangle(j,1,3,i+1)
endif
- if (itype(i+1).ne.10) then
+ if (itype(i+1,1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)* &
dtauangle(j,2,2,i+2)
! write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
! & dtauangle(j,2,2,i+2)
endif
- if (itype(i+2).ne.10) then
+ if (itype(i+2,1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
dtauangle(j,2,1,i+3)
endif
! Setting dE/ddnres-1
if(nres.ge.4) then
do j=1,3
- if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
+ if ((itype(nres-1,1).ne.10).and.(itype(nres-1,1).ne.ntyp1)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) &
*dtauangle(j,2,3,nres)
! write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
! & dtauangle(j,2,3,nres), gxcart(j,nres-1)
- if (itype(nres-2).ne.10) then
+ if (itype(nres-2,1).ne.10) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
*dtauangle(j,3,3,nres)
endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,1).ne.ntyp1)) then
gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,1,nres+1)
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,2,nres+1)
endif
endif
- if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
+ if ((itype(nres-2,1).ne.10).and.(itype(nres-2,1).ne.ntyp1)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* &
dtauangle(j,1,3,nres)
endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,1).ne.ntyp1)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* &
dtauangle(j,2,2,nres+1)
! write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
-! & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+! & dtauangle(j,2,2,nres+1), itype(nres-1,1),itype(nres,1)
endif
enddo
endif
! Settind dE/ddnres
- if ((nres.ge.3).and.(itype(nres).ne.10).and. &
- (itype(nres).ne.ntyp1))then
+ if ((nres.ge.3).and.(itype(nres,1).ne.10).and. &
+ (itype(nres,1).ne.ntyp1))then
do j=1,3
gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg) &
write (iout,100)
do i=1,nres
- write (iout,110) restyp(itype(i)),i,c(1,i),c(2,i),&
+ write (iout,110) restyp(itype(i,1),1),i,c(1,i),c(2,i),&
c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i)
enddo
100 format (//' alpha-carbon coordinates ',&
projects / unres4.git / blobdiff