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).
write (iout,'(/a)') 'Recalculated internal coordinates'
do i=2,nres-1
do j=1,3
- c(j,nres2)=0.5D0*(c(j,i-1)+c(j,i+1)) !maxres2=2*maxres
+ c(j,nres2+2)=0.5D0*(c(j,i-1)+c(j,i+1)) !maxres2=2*maxres
enddo
be=0.0D0
if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i)
- be1=rad2deg*beta(nres+i,i,nres2,i+1)
+ 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),&
- alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2),be1
+ alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
enddo
1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
dnorm1=dist(i-1,i)
dnorm2=dist(i,i+1)
do j=1,3
- c(j,nres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 &
+ c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 &
+(c(j,i+1)-c(j,i))/dnorm2)
enddo
be=0.0D0
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
endif
endif
- omeg(i)=beta(nres+i,i,nres2,i+1)
- alph(i)=alpha(nres+i,i,nres2)
+ omeg(i)=beta(nres+i,i,nres2+2,i+1)
+ alph(i)=alpha(nres+i,i,nres2+2)
theta(i+1)=alpha(i-1,i,i+1)
vbld(i)=dist(i-1,i)
vbld_inv(i)=1.0d0/vbld(i)
#endif
return
end subroutine int_from_cart1
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
! check_sc_distr.f
!-----------------------------------------------------------------------------
thetnorm=xx
return
end function thetnorm
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
subroutine var_to_geom_restr(n,xx)
!
! SCs.
iteli=itel(i)
do j=1,3
- c(j,nres2+1)=0.5D0*(c(j,i)+c(j,i+1))
+! c(j,nres2+1)=0.5D0*(c(j,i)+c(j,i+1))
+ c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
itj=iabs(itype(j))
!d print *,'overlap, p-Sc: i=',i,' j=',j,
!d & ' dist=',dist(nres+j,maxres2+1)
- if (dist(nres+j,nres2+1).lt.4.0D0*redfac) then
+ if (dist(nres+j,nres2+3).lt.4.0D0*redfac) then
overlap=.true.
return
endif
! groups.
do j=1,nnt-2
do k=1,3
- c(k,nres2+1)=0.5D0*(c(k,j)+c(k,j+1))
+ c(k,nres2+3)=0.5D0*(c(k,j)+c(k,j+1))
enddo
!d print *,'overlap, SC-p: i=',i,' j=',j,
!d & ' dist=',dist(nres+i,maxres2+1)
- if (dist(nres+i,nres2+1).lt.4.0D0*redfac) then
+ if (dist(nres+i,nres2+3).lt.4.0D0*redfac) then
overlap=.true.
return
endif
enddo
! Check for p-p overlaps
do j=1,3
- c(j,nres2+2)=0.5D0*(c(j,i)+c(j,i+1))
+ c(j,nres2+4)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
itelj=itel(j)
do k=1,3
- c(k,nres2+2)=0.5D0*(c(k,j)+c(k,j+1))
+ c(k,nres2+4)=0.5D0*(c(k,j)+c(k,j+1))
enddo
!d print *,'overlap, p-p: i=',i,' j=',j,
!d & ' dist=',dist(maxres2+1,maxres2+2)
if(iteli.ne.0.and.itelj.ne.0)then
- if (dist(nres2+1,nres2+2).lt.rpp(iteli,itelj)*redfac) then
+ if (dist(nres2+3,nres2+4).lt.rpp(iteli,itelj)*redfac) then
overlap=.true.
return
endif
dist=dsqrt(x12*x12+y12*y12+z12*z12)
return
end function dist
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
! local_move.f
!-----------------------------------------------------------------------------
do i=1,nres-1
!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
+ if ((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
+ (iti.ne.ntyp1 .and. itype(i+1).ne.ntyp1)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
!test stop
endif
if (lside) then
do i=2,nres-1
do j=1,3
- c(j,nres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) &
+ c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) &
+(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
endif
!#endif
if (iti.ne.10) then
- alph(i)=alpha(nres+i,i,nres2)
- omeg(i)=beta(nres+i,i,nres2,i+1)
+ alph(i)=alpha(nres+i,i,nres2+2)
+ omeg(i)=beta(nres+i,i,nres2+2,i+1)
endif
if(me.eq.king.or..not.out1file)then
if (lprn) &
enddo
return
end subroutine sccenter
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
subroutine bond_regular
use calc_data
! The side-chain vector derivatives
return
end subroutine int_to_cart
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
!-----------------------------------------------------------------------------
! readrtns_CSA.F
!-----------------------------------------------------------------------------
! if(.not.allocated(dc_norm2)) allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)
if(.not.allocated(dc_norm2)) then
allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)
- do i=0,nres2+2
- dc_norm2(1,i)=0.d0
- dc_norm2(2,i)=0.d0
- dc_norm2(3,i)=0.d0
- enddo
+ dc_norm2(:,:)=0.d0
endif
!
!el if(.not.allocated(dc_norm))
!elwrite(iout,*) "jestem w alloc geo 1"
if(.not.allocated(dc_norm)) then
allocate(dc_norm(3,0:nres2+2)) !(3,0:maxres2)
- do i=0,nres2+2
- dc_norm(1,i)=0.d0
- dc_norm(2,i)=0.d0
- dc_norm(3,i)=0.d0
- enddo
+ dc_norm(:,:)=0.d0
endif
!elwrite(iout,*) "jestem w alloc geo 1"
allocate(xloc(3,nres),xrot(3,nres))
!elwrite(iout,*) "jestem w alloc geo 1"
- do i=1,nres
- do j=1,3
- xloc(j,i)=0.0D0
- enddo
- enddo
+ xloc(:,:)=0.0D0
!elwrite(iout,*) "jestem w alloc geo 1"
allocate(dc_work(6*nres)) !(MAXRES6) maxres6=6*maxres
! common /rotmat/
#if defined(WHAM_RUN) || defined(CLUSTER)
allocate(vbld(2*nres))
- do i=1,2*nres
- vbld(i)=0.d0
- enddo
+ vbld(:)=0.d0
allocate(vbld_inv(2*nres))
- do i=1,2*nres
- vbld_inv(i)=0.d0
- enddo
+ vbld_inv(:)=0.d0
#endif
return
projects / unres4.git / blobdiff