nres2=2*nres
! Set lprn=.true. for debugging
lprn = .false.
- print *,"I ENTER CHAINBUILD"
+! 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,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))
+ 1212 format (a3,'(',i6,')',2(f10.5,2f10.2))
endif
! print *,i,vbld(i),"vbld(i)"
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
- if (itype(i,1).ne.10) then
+ if ((itype(i,1).ne.10).and.(molnum(i).lt.4)) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
vbld_inv(nres+i)=0.0d0
rad2deg*alph(i),rad2deg*omeg(i)
enddo
endif
- 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+ 1212 format (a3,'(',i6,')',2(f15.10,2f10.2))
#ifdef TIMING
time_intfcart=time_intfcart+MPI_Wtime()-time01
#endif
dV=2.0D0*5.0D0*deg2rad*deg2rad
print *,'dv=',dv
do 10 it=1,1
- if (it.eq.10) goto 10
+ if ((it.eq.10).or.(it.eq.ntyp1)) goto 10
open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
- call gen_side(it,90.0D0 * deg2rad,al,om,fail)
+ call gen_side(it,90.0D0 * deg2rad,al,om,fail,1)
close (20)
goto 10
open (20,file=restyp(it,1)//'_distr1.sdc',status='unknown')
enddo
enddo
do isample=1,MaxSample
- call gen_side(it,90.0D0 * deg2rad,al,om,fail)
+ call gen_side(it,90.0D0 * deg2rad,al,om,fail,1)
indal=rad2deg*al/2
indom=(rad2deg*om+180.0D0)/5
prob(indom,indal)=prob(indom,indal)+delt
subroutine gen_rand_conf(nstart,*)
! Generate random conformation or chain cut and regrowth.
use mcm_data
+ use random, only: iran_num,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
integer :: it1,it2,it,j
!d print *,' CG Processor',me,' maxgen=',maxgen
maxsi=1000
-! write (iout,*) 'Gen_Rand_conf: nstart=',nstart
+ write (iout,*) 'Gen_Rand_conf: nstart=',nstart,nres
if (nstart.lt.5) then
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(2,1)),pi,phi(4))
+ if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4),molnum(2))
! write(iout,*)'theta(3)=',rad2deg*theta(3)
if ((it1.ne.10).and.(it1.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(it1,theta(3),alph(2),omeg(2),fail)
+ call gen_side(it1,theta(3),alph(2),omeg(2),fail,molnum(2))
+ write (iout,*) 'nsi=',nsi,maxsi
nsi=nsi+1
enddo
if (nsi.gt.maxsi) return 1
endif ! it1.ne.10
+ write(iout,*) "before origin_frame"
call orig_frame
+ write(iout,*) "after origin_frame"
i=4
nstart=4
else
niter=0
back=.false.
do while (i.le.nres .and. niter.lt.maxgen)
+ write(iout,*) 'i=',i,'back=',back
if (i.lt.nstart) then
if(iprint.gt.1) then
write (iout,'(/80(1h*)/2a/80(1h*))') &
it1=iabs(itype(i-1,molnum(i-1)))
it2=iabs(itype(i-2,molnum(i-2)))
it=iabs(itype(i,molnum(i)))
+ if ((it.eq.ntyp1).and.(it1.eq.ntyp1)) &
+ vbld(i)=ran_number(30.0D0,40.0D0)
! 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)
if (back) then
phi(i)=gen_phi(i+1,it2,it1)
! print *,'phi(',i,')=',phi(i)
- theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
+ theta(i-1)=gen_theta(it2,phi(i-1),phi(i),molnum(i))
! print *,"theta",theta(i-1),phi(i)
if ((it2.ne.10).and.(it2.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail)
+ call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail,molnum(i-2))
nsi=nsi+1
enddo
if (nsi.gt.maxsi) return 1
endif
call locate_next_res(i-1)
endif
- theta(i)=gen_theta(it1,phi(i),phi(i+1))
- write(iout,*) "theta(i),",theta(i)
+ theta(i)=gen_theta(it1,phi(i),phi(i+1),molnum(i))
+! write(iout,*) "theta(i),",theta(i)
if ((it1.ne.10).and.(it1.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
+ call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail,molnum(i))
! write(iout,*)"alpha,omeg(i-1)",alph(i-1),omeg(i-1),i,nsi,maxsi
nsi=nsi+1
enddo
endif
endif
else
- write(iout,*) "tu dochodze"
+! write(iout,*) "tu dochodze"
back=.false.
nit=0
i=i+1
nres2=2*nres
data redfac /0.5D0/
overlap=.false.
- iti=iabs(itype(i,1))
+ iti=iabs(itype(i,molnum(i)))
if (iti.gt.ntyp) return
! Check for SC-SC overlaps.
!d print *,'nnt=',nnt,' nct=',nct
do j=nnt,i-1
+! print *, "molnum(j)",j,molnum(j)
+ if (molnum(j).eq.1) then
itj=iabs(itype(j,1))
+ if (itj.eq.ntyp1) cycle
if (j.lt.i-1 .or. ipot.ne.4) then
rcomp=sigmaii(iti,itj)
else
!d print *,'j=',j
if (dist(nres+i,nres+j).lt.redfac*rcomp) then
overlap=.true.
+
! print *,'overlap, SC-SC: i=',i,' j=',j,
! & ' dist=',dist(nres+i,nres+j),' rcomp=',
! & rcomp
return
endif
+ else if (molnum(j).eq.2) then
+ itj=iabs(itype(j,2))
+ if (dist(nres+i,nres+j).lt.redfac*sigma_nucl(iti,itj)) then
+ overlap=.true.
+
+! print *,'overlap, SC-SC: i=',i,' j=',j,
+! & ' dist=',dist(nres+i,nres+j),' rcomp=',
+! & rcomp
+ return
+ endif
+
+ endif
enddo
! Check for overlaps between the added peptide group and the preceding
! SCs.
c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
enddo
do j=nnt,i-2
+ if (molnum(j).ne.1) cycle
itj=iabs(itype(j,1))
!d print *,'overlap, p-Sc: i=',i,' j=',j,
!d & ' dist=',dist(nres+j,maxres2+1)
! Check for overlaps between the added side chain and the preceding peptide
! groups.
do j=1,nnt-2
+ if (molnum(j).ne.1) cycle
do k=1,3
c(k,nres2+3)=0.5D0*(c(k,j)+c(k,j+1))
enddo
enddo
! Check for p-p overlaps
do j=1,3
- c(j,nres2+4)=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
+! if (molnum(j).eq.1) then
itelj=itel(j)
do k=1,3
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 (molnum(j).eq.1) then
if(iteli.ne.0.and.itelj.ne.0)then
if (dist(nres2+3,nres2+4).lt.rpp(iteli,itelj)*redfac) then
overlap=.true.
return
endif
endif
+ else if (molnum(j).eq.2) then
+ if (dist(nres2+3,nres2+4).lt.3.0) then
+ overlap=.true.
+ return
+ endif
+ endif
enddo
return
end function overlap
return
end function gen_phi
!-----------------------------------------------------------------------------
- real(kind=8) function gen_theta(it,gama,gama1)
- use random,only:binorm
+ real(kind=8) function gen_theta(it,gama,gama1,mnum)
+ use random,only:binorm,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.LOCAL'
real(kind=8),dimension(2) :: y,z
real(kind=8) :: theta_max,theta_min,sig,ak
!el local variables
- integer :: j,it,k
+ integer :: j,it,k,mnum
real(kind=8) :: gama,gama1,thet_pred_mean,theta_temp
! print *,'gen_theta: it=',it
theta_min=0.05D0*pi
else
z(1)=0.0D0
z(2)=0.0D0
- endif
+ endif
+ if (it.eq.ntyp1) then
+ gen_theta=ran_number(theta_max/2.0,theta_max)
+ else if (mnum.eq.1) then
+
thet_pred_mean=a0thet(it)
- write(iout,*),it,thet_pred_mean,"gen_thet"
+! write(iout,*),it,thet_pred_mean,"gen_thet"
do k=1,2
thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) &
+bthet(k,it,1,1)*z(k)
if (theta_temp.gt.theta_max) theta_temp=theta_max
gen_theta=theta_temp
! print '(a)','Exiting GENTHETA.'
+ else if (mnum.eq.2) then
+ gen_theta=2.0d0 + ran_number(0.0d0,0.34d0)
+ else
+ gen_theta=ran_number(theta_max/2.0,theta_max)
+ endif
return
end function gen_theta
!-----------------------------------------------------------------------------
- subroutine gen_side(it,the,al,om,fail)
+ subroutine gen_side(it,the,al,om,fail,mnum)
use random, only:ran_number,mult_norm1
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
real(kind=8) :: Big=10.0D0
logical :: lprint,fail,lcheck
!el local variables
- integer :: it,i,j,k,l,nlobit,ial,iom,iii,ilob
+ integer :: it,i,j,k,l,nlobit,ial,iom,iii,ilob,mnum
real(kind=8) :: the,al,om,detApi,wart,y2,wykl,radmax
real(kind=8) :: tant,zz1,W1i,radius,zk,fac,dV,sum,sum1
real(kind=8) :: which_lobe
lcheck=.false.
lprint=.false.
fail=.false.
+ if (mnum.eq.1) then
if (the.eq.0.0D0 .or. the.eq.pi) then
#ifdef MPI
write (*,'(a,i4,a,i3,a,1pe14.5)') &
fail=.true.
return
endif
+ if (nlobit.eq.0) then
+ al=ran_number(0.05d0,pi/2)
+ om=ran_number(-pi,pi)
+ return
+ endif
tant=dtan(the-pipol)
nlobit=nlob(it)
allocate(z(3,nlobit))
write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
endif
- if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
-#ifdef MPI
- write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
- write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
-#else
+! if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
+!#ifdef MPI
+! write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
+! write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+!#else
! write (iout,'(a)') 'Bad sampling box.'
-#endif
- fail=.true.
- return
- endif
+!#endif
+! fail=.true.
+! return
+! endif
which_lobe=ran_number(0.0D0,sumW(nlobit))
! print '(a,1pe14.4)','which_lobe=',which_lobe
do i=1,nlobit
if (fail) return
al=y(1)
om=pinorm(y(2))
+ else if (mnum.eq.2) then
+ al=0.7+ran_number(0.0d0,0.2d0)
+ om=ran_number(0.0d0,3.14d0)
+ endif
+
!d print *,'al=',al,' om=',om
!d stop
return
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i,1))
- if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
+ if ((iti.ne.10).and.(molnum(i).lt.3).and.(iti.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail,molnum(i))
nsi=nsi+1
enddo
if(fail) goto 999
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
+ print *,i,itypi,"sc_move"
dsci_inv=dsc_inv(itypi)
!
do iint=1,nint_gr(i)
if (itype(j,molnum(j)).eq.ntyp1_molec(molnum(j))) cycle
ind=ind+1
itypj=iabs(itype(j,molnum(j)))
+ print *,j,itypj,"sc_move"
+
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
chiom1=chi1*om1
chiom2=chi2*om2
facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+! print *,"TUT?",om1*chiom1,facsig,om1,om2,om12
sigsq=1.0D0-facsig*faceps1_inv
sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
integer :: total_ints,lower_bound,upper_bound,nint
integer,dimension(0:nfgtasks) :: int4proc,sint4proc !(0:max_fg_procs)
integer :: i,nexcess
+ if (total_ints.le.0) then
+ lower_bound=1
+ upper_bound=0
+ return
+ endif
nint=total_ints/nfgtasks
do i=1,nfgtasks
int4proc(i-1)=nint
character(len=3) :: seq,res
! character*5 atom
character(len=80) :: card
- real(kind=8),dimension(3,20) :: sccor
+ real(kind=8),dimension(3,40) :: sccor
integer :: i,j,iti !el rescode,
logical :: lside,lprn
real(kind=8) :: di,cosfac,sinfac
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
integer :: i,j,ires,nscat
- real(kind=8),dimension(3,20) :: sccor
+ real(kind=8),dimension(3,40) :: sccor
real(kind=8) :: sccmj
! print *,"I am in sccenter",ires,nscat
do j=1,3
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)
+! write(iout,*) "pierwszy gcart", gcart(j,2)
if ((itype(2,1).ne.10).and.&
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).lt.3))) 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(2,1).ne.10) then
+! write(iout,*) "drugi gcart", gcart(j,2)
+ if((itype(2,1).ne.10).and.(molnum(2).lt.3)) 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
+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,1).ne.10) then
+ if((itype(i,1).ne.10).and.(molnum(nres-1).lt.3)) 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
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-2,1).ne.10) then
+ if((itype(nres-2,1).ne.10).and.(molnum(nres-1).lt.3)) 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-1,1).ne.10) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).lt.3)) 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)
endif
! Settind dE/ddnres-1
!#define DEBUG
-#ifdef DEBUG
- j=1
- write(iout,*)"in int to carta",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
- gloc(2*nres-5,icg),dtheta(j,2,nres)
+!#ifdef DEBUG
+! j=1
+! write(iout,*)"in int to carta",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
+! gloc(2*nres-5,icg),dtheta(j,2,nres)
-#endif
+!#endif
!#undef DEBUG
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)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cartb",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
- gloc(2*nres-5,icg),dtheta(j,2,nres)
-
-#endif
+!#ifdef DEBUG
+! write(iout,*)"in int to cartb",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
+! gloc(2*nres-5,icg),dtheta(j,2,nres)
+!
+!#endif
!#undef DEBUG
- if(itype(nres-1,1).ne.10) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).lt.3)) 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)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cart2",i,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)
+!#ifdef DEBUG
+! write(iout,*)"in int to cart2",i,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)
-#endif
+!#endif
!#undef DEBUG
endif
! The side-chain vector derivatives
do i=2,nres-1
if(itype(i,1).ne.10 .and. &
- itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))) then
+ itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)).and.&
+ (molnum(i).lt.3)) 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)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cart",i, gxcart(j,i),gloc(ialph(i,1),icg),dalpha(j,3,i), &
- gloc(ialph(i,1)+nside,icg),domega(j,3,i)
-#endif
+!#ifdef DEBUG
+! write(iout,*)"in int to cart",i, gxcart(j,i),gloc(ialph(i,1),icg),dalpha(j,3,i), &
+! gloc(ialph(i,1)+nside,icg),domega(j,3,i)
+!#endif
!#undef DEBUG
enddo
endif
! INTERTYP=3 SC...Ca...Ca...SC
! calculating dE/ddc1
18 continue
+! write(iout,*) "przed sccor gcart", gcart(1,2)
+
! do i=1,nres
! gloc(i,icg)=0.0D0
! write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
if (nres.lt.2) return
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
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).lt.3)) then
do j=1,3
!c Derviative was calculated for oposite vector of side chain therefore
! there is "-" sign before gloc_sc
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* &
dtauangle(j,1,2,3)
if ((itype(2,1).ne.10).and. &
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2))).and.(molnum(2).lt.3)) 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)* &
! ommited
! & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
+! write(iout,*) "przed dE/ddc2 gcart", gcart(1,2)
+
! Calculating the remainder of dE/ddc2
do j=1,3
if((itype(2,1).ne.10).and. &
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).lt.3))) then
if ((itype(1,1).ne.10).and.&
- ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))))&
+ ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))).and.(molnum(1).lt.3))&
gxcart(j,2)=gxcart(j,2)+ &
gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3))) &
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3)).and.molnum(3).lt.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
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,1,2,4),"gcart"
+! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart",gcart(j,2)
! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
if ((itype(1,1).ne.10).and.&
- (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).lt.3)) 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(3,1).ne.10).and.(nres.ge.3)) then
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(molnum(3).lt.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(4,1).ne.10).and.(nres.ge.4)) then
+ if ((itype(4,1).ne.10).and.(nres.ge.4).and.(molnum(4).lt.3)) 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(2,1),itype(1,1),itype(3,1), "gcart2"
enddo
+! write(iout,*) "po dE/ddc2 gcart", gcart(1,2)
+
! 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,1).ne.10).and.&
- (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)))) then
+ (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))).and.(molnum(i).lt.3)) 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)
! & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
! 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
+ (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1))).and.(molnum(i-1).eq.5)) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) &
*dtauangle(j,3,3,i+1)
endif
! 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
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1))).and.&
+ (molnum(i+1).lt.3)) 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) &
endif
! 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
+ (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1))).and.&
+ (molnum(i-1).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* &
dtauangle(j,1,3,i+1)
endif
! 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
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))&
+ .and. (molnum(i+1).lt.3)) 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),
endif
! 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
+ (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2))).and.(molnum(i+2).lt.3)) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
dtauangle(j,2,1,i+3)
endif
if(nres.ge.4) then
do j=1,3
if ((itype(nres-1,1).ne.10).and.&
- (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1)))) then
+ (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1))).and.(molnum(nres-1).lt.3)) 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-2,1).ne.10) then
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).lt.3)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
*dtauangle(j,3,3,nres)
endif
if ((itype(nres,1).ne.10).and.&
- (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3)) 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) &
endif
endif
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).lt.3)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* &
dtauangle(j,1,3,nres)
endif
- if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3)) 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),
endif
! Settind dE/ddnres
if ((nres.ge.3).and.(itype(nres,1).ne.10).and. &
- (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))))then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).lt.3))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) &
*dtauangle(j,2,3,nres+1)
enddo
endif
+! write(iout,*) "final gcart",gcart(1,2)
! The side-chain vector derivatives
! print *,"gcart",gcart(:,:)
return
' centroid coordinates'/ &
' ', 6X,'X',11X,'Y',11X,'Z',&
10X,'X',11X,'Y',11X,'Z')
- 110 format (a,'(',i3,')',6f12.5)
+ 110 format (a,'(',i6,')',6f12.5)
return
end subroutine cartprint
!-----------------------------------------------------------------------------
! common /rotmat/
allocate(t(3,3,nres),r(3,3,nres))
allocate(prod(3,3,nres),rt(3,3,nres)) !(3,3,maxres)
+ print *,"before permutations",maxperm,maxsym
+
! common /refstruct/
if(.not.allocated(cref)) allocate(cref(3,nres2+2,maxperm)) !(3,maxres2+2,maxperm)
+ print *,"cref"
!elwrite(iout,*) "jestem w alloc geo 2"
- allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+! allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+ if (.not.allocated(crefjlee)) allocate (crefjlee(3,nres2+2))
if(.not.allocated(chain_rep)) allocate(chain_rep(3,nres2+2,maxsym)) !(3,maxres2+2,maxsym)
+ print *,"chain_rep"
if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
! common /from_zscore/ in module.compare
!----------------------
!-----------------------------------------------------------------------------
subroutine returnbox
integer :: allareout,i,j,k,nojumpval,chain_beg,mnum
- integer :: chain_end,ireturnval
- real*8 :: difference
+ integer :: chain_end,ireturnval,idum,mnumi1
+ real*8 :: difference,xi,boxsize,x,xtemp,box2shift
+ real(kind=8),dimension(3) :: boxx
+ real(kind=8),dimension(3,10000) :: xorg
+ integer,dimension(10000) :: posdummy
+
!C change suggested by Ana - end
j=1
chain_beg=1
-!C do i=1,nres
-!C write(*,*) 'initial', i,j,c(j,i)
-!C enddo
+ boxx(1)=boxxsize
+ boxx(2)=boxysize
+ boxx(3)=boxzsize
+ idum=0
+! if(me.eq.king.or..not.out1file) then
+! do i=1,nres
+! write(iout,'(a6,2i3,6f9.3)') 'initial', i,j,(c(j,i),j=1,3),(c(j,i+nres),j=1,3)
+! enddo
+! endif
!C change suggested by Ana - begin
allareout=1
+ chain_end=0
!C change suggested by Ana -end
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) &
- dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxxsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
-!C NO JUMP
-!C do i=1,nres
-!C write(*,*) 'befor no jump', i,j,c(j,i)
-!C enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
-!C print *,'diff', difference
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ do i=1,nres
+ mnum=molnum(i)
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)) then
+ idum=idum+1
+ posdummy(idum)=i
+ if (i.ne.nres) then
+ mnumi1=molnum(i+1)
+ if ((itype(i+1,mnum).eq.ntyp1_molec(mnum)).or.(mnum.ne.mnumi1)) then
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i-1)
enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
+ else
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i+1)
enddo
-
-!C do i=1,nres
-!C write(*,*) 'after no jump', i,j,c(j,i)
-!C enddo
-
-!C NOW Y dimension
-!C suggesed by Ana begins
- allareout=1
- j=2
- chain_beg=1
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) &
- dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
+ endif
else
- if (int(c(j,i)/boxysize).eq.0) allareout=0
+ do j=1,3
+ xorg(j,idum)=c(j,i)-c(j,i-1)
+ enddo
+ endif
endif
enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxysize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
- enddo
+ 12 continue
+ do i=1,nres
+ mnum=molnum(i)
+ if (molnum(i).ge.1) then
+ if (i.le.3) then
+ k=2
+ else
+ if (itype(i,mnum).ne.ntyp1_molec(mnum)) then
+ k=k+1
endif
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ endif
+! print *,"tu2",i,k
+ if (itype(k,mnum).eq.ntyp1_molec(mnum)) k=k+1
+ if (itype(k,mnum).eq.ntyp1_molec(mnum)) k=k+1
+! print *,"tu2",i,k
+
+ do j=1,3
+ c(j,i)=dmod(c(j,i),boxx(j))
+! if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
+ x=c(j,i)-c(j,k)
+! print *,"return box,before wrap",c(1,i)
+ boxsize=boxx(j)
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+! print *,c(1,2),xi,xtemp,box2shift
+ c(j,i)=c(j,k)+xi
enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxysize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxysize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
+ do j=1,3
+ c(j,i+nres)=dmod(c(j,i+nres),boxx(j))
+! if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
+ x=c(j,i+nres)-c(j,i)
+! print *,"return box,before wrap",c(1,i)
+ boxsize=boxx(j)
+ xtemp=dmod(x,boxsize)
+ if (dabs(xtemp-boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp-boxsize
+ else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+ box2shift=xtemp+boxsize
+ else
+ box2shift=xtemp
+ endif
+ xi=box2shift
+! print *,c(1,2),xi,xtemp,box2shift
+ c(j,i+nres)=c(j,i)+xi
enddo
-!C Now Z dimension
-!C Suggested by Ana -begins
- allareout=1
-!C Suggested by Ana -ends
- j=3
- chain_beg=1
- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxysize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxzsize).eq.0) allareout=0
endif
enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxzsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxzsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
+ do i=1,idum
+ k=posdummy(i)
+ mnum=molnum(k)
+ if(me.eq.king.or..not.out1file) then
+ write(iout,*),"posdummy",i,k,(xorg(j,i),j=1,3)
+ endif
+! do j=1,3
+! if (dabs(xorg(j,i)).gt.boxx(j))then
+! x=xorg(j,i)
+! boxsize=boxx(j)
+! xtemp=dmod(x,boxsize)
+! if (dabs(-boxsize).lt.dabs(xtemp)) then
+! box2shift=xtemp-boxsize
+! else if (dabs(xtemp+boxsize).lt.dabs(xtemp)) then
+! box2shift=xtemp+boxsize
+!! else
+! box2shift=xtemp
+! endif
+! xorg(j,i)=box2shift
+! endif
+! enddo
+ if (k.eq.nres) then
+ do j=1,3
+ c(j,k)=c(j,k-1)+xorg(j,i)
+ enddo
+ else
+ mnumi1=molnum(k+1)
+ if ((itype(k+1,mnum).eq.ntyp1_molec(mnum)).or.(mnum.ne.mnumi1)) then
+ do j=1,3
+ c(j,k)=c(j,k-1)+xorg(j,i)
+ enddo
+ else
+ do j=1,3
+ c(j,k)=c(j,k+1)+xorg(j,i)
enddo
- endif
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.(boxzsize/2.0)) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum) &
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
- if (difference.gt.boxzsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- do i=1,nres
- if (molnum(i).eq.5) then
- c(1,i)=dmod(c(1,i),boxxsize)
- c(2,i)=dmod(c(2,i),boxysize)
- c(3,i)=dmod(c(3,i),boxzsize)
- c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
- c(2,i+nres)=dmod(c(2,i+nres),boxysize)
- c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
+ endif
endif
enddo
+! if(me.eq.king.or..not.out1file) then
+! do i=1,nres
+! write(iout,'(a6,2i3,6f9.3)') 'final', i,j,(c(j,i),j=1,3),(c(j,i+nres),j=1,3)
+! enddo
+! endif
return
end subroutine returnbox
!-------------------------------------------------------------------------------------------------------
projects / unres4.git / blobdiff