- 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
alph(i)=alpha(nres+i,i,nres2+2)
theta(i+1)=alpha(i-1,i,i+1)
vbld(i)=dist(i-1,i)
+! print *,i,vbld(i),"vbld(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)
end subroutine sc_angular
!-----------------------------------------------------------------------------
! initialize_p.F
+ subroutine sc_angular_nucl
+! Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
+! om12. Called by ebp, egb, and egbv.
+! use calc_data
+! implicit none
+! include 'COMMON.CALC'
+! include 'COMMON.IOUNITS'
+ use comm_locel
+ use calc_data_nucl
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ chiom12=chi12*om12
+! Calculate eps1(om12) and its derivative in om12
+ faceps1=1.0D0-om12*chiom12
+ faceps1_inv=1.0D0/faceps1
+ eps1=dsqrt(faceps1_inv)
+! Following variable is eps1*deps1/dom12
+ eps1_om12=faceps1_inv*chiom12
+! diagnostics only
+! faceps1_inv=om12
+! eps1=om12
+! eps1_om12=1.0d0
+! write (iout,*) "om12",om12," eps1",eps1
+! Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
+! and om12.
+ om1om2=om1*om2
+ chiom1=chi1*om1
+ chiom2=chi2*om2
+ facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+ sigsq=1.0D0-facsig*faceps1_inv
+ sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
+ sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
+ sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
+ chipom1=chip1*om1
+ chipom2=chip2*om2
+ chipom12=chip12*om12
+ facp=1.0D0-om12*chipom12
+ facp_inv=1.0D0/facp
+ facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
+! write (iout,*) "chipom1",chipom1," chipom2",chipom2,
+! & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
+! Following variable is the square root of eps2
+ eps2rt=1.0D0-facp1*facp_inv
+! Following three variables are the derivatives of the square root of eps
+! in om1, om2, and om12.
+ eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
+ eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
+ eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
+! Evaluate the "asymmetric" factor in the VDW constant, eps3
+ eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
+! write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
+! write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
+! & " eps2rt_om12",eps2rt_om12
+! Calculate whole angle-dependent part of epsilon and contributions
+! to its derivatives
+ return
+ end subroutine sc_angular_nucl
+
!-----------------------------------------------------------------------------
subroutine int_bounds(total_ints,lower_bound,upper_bound)
! implicit real*8 (a-h,o-z)
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)).and.molnum(i).eq.1) 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)
+!C 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
! calculating dE/ddc1
!el local variables
integer :: j,i
+! print *,"gloc",gloc(:,:)
+! print *, "gcart",gcart(:,:)
if (nres.lt.3) go to 18
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).and.&
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) 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
+ if ((itype(3,1).ne.10).and.&
+ (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) 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
+ if ((itype(4,1).ne.10).and.&
+ (itype(4,molnum(4)).ne.ntyp1_molec(molnum(4)))) 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,molnum(i)).ne.ntyp1_molec(molnum(i))) 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,molnum(1)).ne.ntyp1_molec(molnum(1)))) 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,molnum(2)).ne.ntyp1_molec(molnum(2)))) 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,molnum(3)).ne.10).and.&
+ (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) &
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,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ if ((itype(1,1).ne.10).and.&
+ ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))))&
+ 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,molnum(3)).ne.ntyp1_molec(3))) &
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
gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
endif
if (nres.gt.3) then
+! if ((itype(1,1).ne.10).and.&
+! ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))))) &
gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
!c the - above is due to different vector direction
gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
! 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,molnum(1)).ne.ntyp1_molec(molnum(1)))) 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,molnum(i)).ne.ntyp1_molec(molnum(i)))) 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
+ if ((itype(i-1,1).ne.10).and.&
+ (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1)))) 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
- gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
+! if (itype(i+1,1).ne.10) then
+ if ((itype(i+1,1).ne.10).and.&
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) 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
+ if ((itype(i-1,1).ne.10).and.&
+ (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1)))) 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
+ if ((itype(i+1,1).ne.10).and.&
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) 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
+ if ((itype(i+2,1).ne.10).and.&
+ (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2)))) 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,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1)))) 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
- gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
+! if (itype(nres-2,1).ne.10) then
+ if ((itype(nres-2,1).ne.10).and.&
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) 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,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres))))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) &
enddo
endif
! The side-chain vector derivatives
+! print *,"gcart",gcart(:,:)
return
end subroutine int_to_cart
#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
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 ',&