nlist=0
#ifdef UNRES
call var_to_geom(nvar,x)
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
do k=1,2*nres
do kk=1,3
#ifdef UNRES
call var_to_geom(nvar,x1)
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
!d write(iout,*)'C and CREF'
!d write(iout,'(i5,3f10.5,5x,3f10.5)')(k,(c(j,k),j=1,3),
WhatsUp=0
write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
write (iout,'(/80(1h*)/a)') 'Initial energies:'
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
call etotal(energia)
etot = energia(0)
!d write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
call var_to_geom(nvar,varia)
! Rebuild the chain.
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
MoveType=0
nbond=0
MoveType,' returned from PERTURB.'
goto 20
endif
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
else
MoveType=0
use energy_data
use geometry_data
- use MPI_data, only:ifinish,nctasks,WhatsUp,MyID
- use control_data, only:refstr,MaxProcs
+ use MPI_data, only:ifinish,nctasks,WhatsUp,MyID,NProcs
+ use control_data, only:refstr !,MaxProcs
use io_base
use control, only:tcpu,ovrtim
use regularize_, only:fitsq
real(kind=8) :: przes(3),obr(3,3)
real(kind=8),dimension(6*nres) :: varold !(maxvar) (maxvar=6*maxres)
logical :: non_conv
- integer,dimension(-1:MaxMoveType+1,0:MaxProcs-1) :: moves1,moves_acc1 !(-1:MaxMoveType+1,0:MaxProcs-1)
+ integer,dimension(-1:MaxMoveType+1,0:NProcs-1) :: moves1,moves_acc1 !(-1:MaxMoveType+1,0:MaxProcs-1)
#ifdef MPL
- real(kind=8) :: etot_temp,etot_all(0:MaxProcs)
+ real(kind=8) :: etot_temp,etot_all(0:NProcs) !(0:MaxProcs)
external d_vadd,d_vmin,d_vmax
real(kind=8),dimension(-max_ene:max_ene) :: entropy1,nhist1
- integer,dimension(nres*(MaxProcs+1)) :: nbond_move1,nbond_acc1
+ integer,dimension(nres*(NProcs+1)) :: nbond_move1,nbond_acc1 !(nres*(MaxProcs+1))
integer,dimension(2) :: itemp
#endif
real(kind=8),dimension(6*nres) :: var_lowest !(maxvar) (maxvar=6*maxres)
WhatsUp=0
write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
write (iout,'(/80(1h*)/a)') 'Initial energies:'
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
call geom_to_var(nvar,varia)
call etotal(energia)
enddo
call var_to_geom(nvar,varia)
! Rebuild the chain.
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
MoveType=0
nbond=0
varia(i)=xpool(i,ii)
enddo
call var_to_geom(nvar,varia)
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
!d call intout
!d write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
do i=1,nwindow
i1=winstart(i)
i2=winend(i)
- it1=itype(i1)
- it2=itype(i2)
- write (iout,'(a,i3,a,i3,a,i3)') restyp(it1),i1,restyp(it2),i2,&
+ it1=itype(i1,1)
+ it2=itype(i2,1)
+ write (iout,'(a,i3,a,i3,a,i3)') restyp(it1,1),i1,restyp(it2,1),i2,&
' length',winlen(i)
enddo
endif
! print *,'nnt=',nnt,' nct=',nct
ngly=0
do i=nnt,nct
- if (itype(i).eq.10) ngly=ngly+1
+ if (itype(i,1).eq.10) ngly=ngly+1
enddo
mmm=nct-nnt-ngly+1
if (mmm.gt.0) then
error=.true.
return
endif
- if (itype(inds).eq.10) goto 111
+ if (itype(inds,1).eq.10) goto 111
do j=1,i-1
if (inds.eq.ind_side(j)) goto 111
enddo
! Carry out perturbation.
do i=1,nside_move
ii=ind_side(i)
- iti=itype(ii)
+ iti=itype(ii,1)
call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail)
if (fail) then
isctry=isctry+1
goto 301
endif
if (print_mc.gt.1) write (iout,'(2a,i4,a,2f8.3)') &
- 'Side chain ',restyp(iti),ii,' moved to ',&
+ 'Side chain ',restyp(iti,1),ii,' moved to ',&
alph(ii)*rad2deg,omeg(ii)*rad2deg
enddo
moves(3)=moves(3)+1
!------------------------------------------------------------------------------
! THETA move
400 end_select=iran_num(3,nres)
- theta_new=gen_theta(itype(end_select),phi(end_select),&
+ theta_new=gen_theta(itype(end_select,1),phi(end_select),&
phi(end_select+1))
if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&