set (CMAKE_Fortran_FLAGS_RELEASE " ")
set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
# set(FFLAGS0 "-fpp -c -O3 -ip " )
- set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays" )
+ set(FFLAGS0 "-O3 -ip -fpp -heap-arrays -mcmodel=medium" )
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
!
! The following is just to define auxiliary variables used in angle conversion
!
+! ifirstrun=0
pi=4.0D0*datan(1.0D0)
dwapi=2.0D0*pi
dwapi3=dwapi/3.0D0
real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
alphisocat,wqdipcat,dtailcat,wstatecat
real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
-
+ integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
+! integer :: ifirstrun,ilist_scp_first
! real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
! sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
! epsintab,debaykap
!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
-
+!
+! FRAGMENT FOR INTERACTION LIST
+ integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
+ newcontlisti,newcontlistj, newcontlistscpi,newcontlistscpj
+ integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
+ g_listscsc_start,g_listscsc_end
end module energy_data
integer ishield_listbuf(-1:nres), &
shield_listbuf(maxcontsshi,-1:nres),k,j,i,iii,impishi,mojint,jjj
! print *,"I START ENERGY"
- imatupdate=1
+ imatupdate=100
! if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list
! real(kind=8), dimension(:),allocatable:: fac_shieldbuf
! real(kind=8), dimension(:,:,:),allocatable:: &
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
! call chainbuild_cart
endif
-! if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list
+! print *,"itime_mat",itime_mat,imatupdate
+ if (nfgtasks.gt.1) then
+ call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
+ endif
+ if (mod(itime_mat,imatupdate).eq.0) call make_SCp_inter_list
+ if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list
+ if (mod(itime_mat,imatupdate).eq.0) call make_pp_inter_list
! print *,'Processor',myrank,' calling etotal ipot=',ipot
! print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
etors_nucl=0.0d0
estr_nucl=0.0d0
ecorr3_nucl=0.0d0
+ ecorr_nucl=0.0d0
ebe_nucl=0.0d0
evdwsb=0.0d0
eelsb=0.0d0
eelpsb=0.0d0
evdwpp=0.0d0
eespp=0.0d0
+ etors_d_nucl=0.0d0
endif
! write(iout,*) ecorr_nucl,"ecorr_nucl",nres_molec(2)
! print *,"before ecatcat",wcatcat
+ if (nres_molec(5).gt.0) then
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
call ecatcat(ecationcation)
else
call ecats_prot_amber(ecation_prot)
endif
- if (nres_molec(2).gt.0) then
+ else
+ ecationcation=0.0d0
+ ecation_prot=0.0d0
+ endif
+ if ((nres_molec(2).gt.0).and.(nres_molec(1).gt.0)) then
call eprot_sc_base(escbase)
call epep_sc_base(epepbase)
call eprot_sc_phosphate(escpho)
! include 'COMMON.SBRIDGE'
logical :: lprn
!el local variables
- integer :: iint,itypi,itypi1,itypj,subchap
+ integer :: iint,itypi,itypi1,itypj,subchap,icont
real(kind=8) :: rrij,xi,yi,zi,sig,rij_shift,fac,e1,e2,sigm,epsi
real(kind=8) :: evdw,sig0ij
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dPOLdOM1=0.0d0
- do i=iatsc_s,iatsc_e
+ do icont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(icont)
+ j=newcontlistj(icont)
+
+! do i=iatsc_s,iatsc_e
!C print *,"I am in EVDW",i
itypi=iabs(itype(i,1))
! if (i.ne.47) cycle
!
! Calculate SC interaction energy.
!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+! do iint=1,nint_gr(i)
+! do j=istart(i,iint),iend(i,iint)
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
! Calculate angular part of the gradient.
call sc_grad
ENDIF ! dyn_ss
- enddo ! j
- enddo ! iint
+! enddo ! j
+! enddo ! iint
enddo ! i
! print *,"ZALAMKA", evdw
! write (iout,*) "Number of loop steps in EGB:",ind
0.0d0,1.0d0,0.0d0,&
0.0d0,0.0d0,1.0d0/),shape(unmat))
!el local variables
- integer :: i,k,j
+ integer :: i,k,j,icont
real(kind=8) :: ees,evdw1,eel_loc,eello_turn3,eello_turn4
real(kind=8) :: fac,t_eelecij,fracinbuf
! Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
!
! print *,"iatel_s,iatel_e,",iatel_s,iatel_e
- do i=iatel_s,iatel_e
+! do i=iatel_s,iatel_e
+! JPRDLC
+ do icont=g_listpp_start,g_listpp_end
+ i=newcontlistppi(icont)
+ j=newcontlistppj(icont)
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) cycle
dxi=dc(1,i)
dyi=dc(2,i)
! write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
- do j=ielstart(i),ielend(i)
+! do j=ielstart(i),ielend(i)
! write (iout,*) i,j,itype(i,1),itype(j,1)
if (itype(j,1).eq.ntyp1.or. itype(j+1,1).eq.ntyp1) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
- enddo ! j
+! enddo ! j
num_cont_hb(i)=num_conti
enddo ! i
! write (iout,*) "Number of loop steps in EELEC:",ind
! include 'COMMON.CONTROL'
real(kind=8),dimension(3) :: ggg
!el local variables
- integer :: i,iint,j,k,iteli,itypj,subchap
+ integer :: i,iint,j,k,iteli,itypj,subchap,icont
real(kind=8) :: evdw2,evdw2_14,xi,yi,zi,xj,yj,zj,rrij,fac,&
e1,e2,evdwij,rij
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
evdw2_14=0.0d0
!d print '(a)','Enter ESCP'
!d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
+! do i=iatscp_s,iatscp_e
+ do icont=g_listscp_start,g_listscp_end
+ i=newcontlistscpi(icont)
+ j=newcontlistscpj(icont)
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) cycle
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
zi=mod(zi,boxzsize)
if (zi.lt.0) zi=zi+boxzsize
- do iint=1,nscp_gr(i)
+! do iint=1,nscp_gr(i)
- do j=iscpstart(i,iint),iscpend(i,iint)
+! do j=iscpstart(i,iint),iscpend(i,iint)
itypj=iabs(itype(j,1))
if (itypj.eq.ntyp1) cycle
! Uncomment following three lines for SC-p interactions
gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
enddo
- enddo
+! enddo
- enddo ! iint
+! enddo ! iint
enddo ! i
do i=1,nct
do j=1,3
allocate(uygrad(3,3,2,nres))
allocate(uzgrad(3,3,2,nres))
!(3,3,2,maxres)
+! allocateion of lists JPRDLA
+ allocate(newcontlistppi(200*nres))
+ allocate(newcontlistscpi(200*nres))
+ allocate(newcontlisti(200*nres))
+ allocate(newcontlistppj(200*nres))
+ allocate(newcontlistscpj(200*nres))
+ allocate(newcontlistj(200*nres))
return
end subroutine alloc_ener_arrays
include 'mpif.h'
real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
real*8 :: dist_init, dist_temp,r_buff_list
- integer:: contlisti(50*nres),contlistj(50*nres)
- integer :: newcontlisti(50*nres),newcontlistj(50*nres)
+ integer:: contlisti(200*nres),contlistj(200*nres)
+! integer :: newcontlisti(200*nres),newcontlistj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_sc,g_ilist_sc
integer displ(0:nprocs),i_ilist_sc(0:nprocs),ierr
! print *,"START make_SC"
+ r_buff_list=5.0
ilist_sc=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i,1))
write (iout,*) i,newcontlisti(i),newcontlistj(i)
enddo
#endif
-
+ call int_bounds(g_ilist_sc,g_listscsc_start,g_listscsc_end)
return
end subroutine make_SCSC_inter_list
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine make_SCp_inter_list
+ use MD_data, only: itime_mat
+
include 'mpif.h'
real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp
real*8 :: dist_init, dist_temp,r_buff_list
- integer:: contlistscpi(50*nres),contlistscpj(50*nres)
- integer :: newcontlistscpi(50*nres),newcontlistscpj(50*nres)
+ integer:: contlistscpi(200*nres),contlistscpj(200*nres)
+! integer :: newcontlistscpi(200*nres),newcontlistscpj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_scp,g_ilist_scp
integer displ(0:nprocs),i_ilist_scp(0:nprocs),ierr
- print *,"START make_SC"
+! print *,"START make_SC"
+ r_buff_list=5.0
ilist_scp=0
do i=iatscp_s,iatscp_e
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) cycle
yj=yj_safe-yi
zj=zj_safe-zi
endif
+#ifdef DEBUG
+ ! r_buff_list is a read value for a buffer
+ if ((sqrt(dist_init).le.(r_cut_ele)).and.(ifirstrun.eq.0)) then
+! Here the list is created
+ ilist_scp_first=ilist_scp_first+1
+! this can be substituted by cantor and anti-cantor
+ contlistscpi_f(ilist_scp_first)=i
+ contlistscpj_f(ilist_scp_first)=j
+ endif
+#endif
! r_buff_list is a read value for a buffer
if (sqrt(dist_init).le.(r_cut_ele+r_buff_list)) then
! Here the list is created
do i=1,g_ilist_scp
write (iout,*) i,newcontlistscpi(i),newcontlistscpj(i)
enddo
+
+! if (ifirstrun.eq.0) ifirstrun=1
+! do i=1,ilist_scp_first
+! do j=1,g_ilist_scp
+! if ((newcontlistscpi(j).eq.contlistscpi_f(i)).and.&
+! (newcontlistscpj(j).eq.contlistscpj_f(i))) go to 126
+! enddo
+! print *,itime_mat,"ERROR matrix needs updating"
+! print *,contlistscpi_f(i),contlistscpj_f(i)
+! 126 continue
+! enddo
#endif
+ call int_bounds(g_ilist_scp,g_listscp_start,g_listscp_end)
+
return
end subroutine make_SCp_inter_list
real*8 :: xmedj,ymedj,zmedj
real*8 :: dist_init, dist_temp,r_buff_list,dxi,dyi,dzi,xmedi,ymedi,zmedi
real*8 :: dx_normi,dy_normi,dz_normi,dxj,dyj,dzj,dx_normj,dy_normj,dz_normj
- integer:: contlistppi(50*nres),contlistppj(50*nres)
- integer :: newcontlistppi(50*nres),newcontlistppj(50*nres)
+ integer:: contlistppi(200*nres),contlistppj(200*nres)
+! integer :: newcontlistppi(200*nres),newcontlistppj(200*nres)
integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_pp,g_ilist_pp
integer displ(0:nprocs),i_ilist_pp(0:nprocs),ierr
- print *,"START make_SC"
+! print *,"START make_SC"
ilist_pp=0
+ r_buff_list=5.0
do i=iatel_s,iatel_e
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) cycle
dxi=dc(1,i)
newcontlistppj(i)=contlistppj(i)
enddo
endif
-
+ call int_bounds(g_ilist_pp,g_listpp_start,g_listpp_end)
#ifdef DEBUG
write (iout,*) "after MPIREDUCE",g_ilist_pp
do i=1,g_ilist_pp
endif
! CUTOFFF ON ELECTROSTATICS
- call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
+ call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0)
call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
write(iout,*) "R_CUT_ELE=",r_cut_ele
! Lipidic parameters
!-----------------------------------------------------------------------------
! conf_compar.F
!-----------------------------------------------------------------------------
- subroutine conf_compar(jcon,lprn,print_class)
+ subroutine conf_compar(jcon)
! implicit real*8 (a-h,o-z)
use energy_data, only:icont,ncont,nnt,nct,maxcont!,&
! nsccont_frag_ref,isccont_frag_ref
nc_match,ncon_match,iclass_rms,ishifft_rms,ishiff,ishif
integer :: k,kk,iclass_con,iscor,ik,ishifft_con,idig,iex,im
! print *,"Enter conf_compar",jcon
- call angnorm12(rmsang)
+ lprn=.false.
+ print_class=.false.
+ write (iout,*) "before anything"
+ call flush(iout)
+
+! call angnorm12(rmsang)
! Level 1: check secondary and supersecondary structure
- call elecont(lprn,ncont,icont,nnt,nct)
+! call elecont(lprn,ncont,icont,nnt,nct)
if (lprn) then
write (iout,*) "elecont finished"
call flush(iout)
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,ien-1
- ind=ind+1
+! ind=ind+1
iteli=itel(i)
itelj=itel(j)
if (j.eq.i+2 .and. itelj.eq.2) iteli=2
! rtime=0.0d0
! rpotE=0.0d0
! rt_bath=0.0d0
-
+ rmsdev=0.0d0
call set_slices(is,ie,ts,te,iR,ib,iparm)
nprop_prev=0
do i=1,nQ
use geometry_data
use control_data, only:indpdb
use w_compar_data
- use conform_compar, only:conf_compar
+ use conform_compar, only:conf_compar,rmsnat,qwolynes
+ use energy_data, only:icont,ncont,nnt,nct,maxcont!,&
! implicit none
! include "DIMENSIONS"
! include "DIMENSIONS.ZSCOPT"
integer :: i,itj,ii,iii,j,k,l
integer :: ixdrf,iret
integer :: iscor,islice
- real(kind=8) :: rmsdev,efree,eini
+ real(kind=8) :: rmsdev,efree,eini,qnat2
real(kind=4) :: csingle(3,nres*2)
real(kind=8) :: energ
+
! integer ilen,iroof
! external ilen,iroof
integer :: ir,ib,iparm
integer :: isecstr(nres)
+ logical :: test
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
write (iout,*) "bprotfile_temp ",bprotfile_temp
print *,istat,statname
open(istat,file=statname,status="unknown")
endif
-
+ print *,"Tu dochodze"
+ print *,scount(me)
#ifdef MPI
do i=1,scount(me)
#else
do i=1,ntot(islice)
#endif
+ print *,"before ientout read"
read(ientout,rec=i,err=101) &
((csingle(l,k),l=1,3),k=1,nres),&
((csingle(l,k+nres),l=1,3),k=nnt,nct),&
! write (iout,*) "Calling conf_compar",i
! call flush(iout)
anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+ print *,"before conf_compar"
if (indpdb.gt.0) then
- call conf_compar(i,.false.,.true.)
+ print *,"just before conf_compar",i
+ print *,icont,ncont,nnt,nct,"maxcont",maxcont
+ test=.false.
+! call conf_compar(i,.false.,.true.)
+! call conf_compar(i)
+! call rmsnat(i)
+ rms_nat=rmsnat(i)
+ qnat2=qwolynes(0,0)
+ print *,"just after conf_compar"
! else
! call elecont(.false.,ncont,icont,nnt,nct)
! call secondary2(.false.,.false.,ncont,icont,isecstr)
endif
! write (iout,*) "Exit conf_compar",i
! call flush(iout)
+ print *,"before ientin"
if (bxfile .or.cxfile .or. ensembles.gt.0) write (ientin,rec=i) &
((csingle(l,k),l=1,3),k=1,nres),&
((csingle(l,k+nres),l=1,3),k=nnt,nct),&
close(istat)
if (bxfile .or. cxfile .or. ensembles.gt.0) close(ientin)
#ifdef MPI
+ print *,"before MPI_barrier"
call MPI_Barrier(WHAM_COMM,IERROR)
if (me.ne.Master .or. .not.bxfile .and. .not. cxfile &
.and. ensembles.eq.0) return
integer :: islice,iR,ib,iparm
integer :: is(MaxSlice),ie(MaxSlice),nrec_slice
real(kind=8) :: ts(MaxSlice),te(MaxSlice),time_slice
-
+ time_slice=0
do islice=1,nslice
if (time_end_collect(iR,ib,iparm).ge.1.0d10) then
ts(islice)=time_start_collect(iR,ib,iparm)
endif
if (.not. allocated(msc)) allocate(msc(ntyp1,5))
if (.not. allocated(restok)) allocate(restok(ntyp1,5))
+ if (oldion.eq.1) then
do i=1,ntyp_molec(5)
read(iion,*) msc(i,5),restok(i,5)
read (iion,*) (catprm(i,k),i=1,ncatprotparm)
enddo
print *, catprm
+ endif
read (ibond_nucl,*) vbldp0_nucl,akp_nucl,mp(2),ip(2),pstok(2)
do i=1,ntyp_molec(2)
nbondterm_nucl(i)=1
bad(i,j)=0.0D0
enddo
enddo
+! Ions by Aga
+
+ allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
+ allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
+ allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
+ allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp))
+ allocate(epsintabcat(ntyp,ntyp))
+ allocate(dtailcat(2,ntyp,ntyp))
+ allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp))
+ allocate(wqdipcat(2,ntyp,ntyp))
+ allocate(wstatecat(4,ntyp,ntyp))
+ allocate(dheadcat(2,2,ntyp,ntyp))
+ allocate(nstatecat(ntyp,ntyp))
+ allocate(debaykapcat(ntyp,ntyp))
+
+ if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
+ if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
+! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+
+
+ allocate (ichargecat(ntyp_molec(5)))
+! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
+ if (oldion.eq.0) then
+ if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
+ allocate(icharge(1:ntyp1))
+ read(iion,*) (icharge(i),i=1,ntyp)
+ else
+ read(iion,*) ijunk
+ endif
+
+ do i=1,ntyp_molec(5)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
+ print *,msc(i,5),restok(i,5)
+ enddo
+ ip(5)=0.2
+!DIR$ NOUNROLL
+ do j=1,ntyp_molec(5)
+ do i=1,ntyp
+! do j=1,ntyp_molec(5)
+! write (*,*) "Im in ALAB", i, " ", j
+ read(iion,*) &
+ epscat(i,j),sigmacat(i,j), &
+! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
+ chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), &
+
+ (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
+! chiscat(i,j),chiscat(j,i), &
+ chis1cat(i,j),chis2cat(i,j), &
+
+ nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
+ dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&
+ dtailcat(1,i,j),dtailcat(2,i,j), &
+ epsheadcat(i,j),sig0headcat(i,j), &
+!wdipcat = w1 , w2
+! rborncat(i,j),rborncat(j,i),&
+ rborn1cat(i,j),rborn2cat(i,j),&
+ (wqdipcat(k,i,j),k=1,2), &
+ alphapolcat(i,j),alphapolcat(j,i), &
+ (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
+ END DO
+ END DO
+ allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ epsij=epscat(i,j)
+ rrij=sigmacat(i,j)
+ rrij=rrij**expon
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_aq_cat(i,j)=epsij*rrij*rrij
+ bb_aq_cat(i,j)=-sigeps*epsij*rrij
+ enddo
+ enddo
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ if (i.eq.10) then
+ write (iout,*) 'i= ', i, ' j= ', j
+ write (iout,*) 'epsi0= ', epscat(i,j)
+ write (iout,*) 'sigma0= ', sigmacat(i,j)
+ write (iout,*) 'chi1= ', chi1cat(i,j)
+ write (iout,*) 'chi1= ', chi2cat(i,j)
+ write (iout,*) 'chip1= ', chipp1cat(1,j)
+ write (iout,*) 'chip2= ', chipp2cat(1,j)
+ write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+ write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+ write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+ write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+ write (iout,*) 'sig1= ', sigmap1cat(1,j)
+ write (iout,*) 'sig2= ', sigmap2cat(1,j)
+ write (iout,*) 'chis1= ', chis1cat(1,j)
+ write (iout,*) 'chis1= ', chis2cat(1,j)
+ write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j)
+ write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j)
+ write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+ write (iout,*) 'dhead2= ', dheadcat(1,2,1,j)
+ write (iout,*) 'a1= ', rborn1cat(i,j)
+ write (iout,*) 'a2= ', rborn2cat(i,j)
+ write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+ write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+ write (iout,*) 'alphapol2= ', alphapolcat(j,1)
+ write (iout,*) 'w1= ', wqdipcat(1,i,j)
+ write (iout,*) 'w2= ', wqdipcat(2,i,j)
+ write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(1,j)
+ endif
+
+ If ((i.eq.1).and.(j.eq.27)) then
+ write (iout,*) 'SEP'
+ Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+ Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+ endif
+
+ enddo
+ enddo
+
+ endif
+
#ifdef CLUSTER
!
! Define the SC-p interaction constants
call reada(controlcard,'BOXY',boxysize,100.0d0)
call reada(controlcard,'BOXZ',boxzsize,100.0d0)
call readi(controlcard,"SCELEMODE",scelemode,0)
+ call readi(controlcard,"OLDION",oldion,0)
+
print *,"SCELE",scelemode
call readi(controlcard,'TORMODE',tor_mode,0)
!C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
logical :: punch_dist,print_rms,caonly,verbose,merge_helices,&
bxfile,cxfile,histfile,entfile,zscfile,rmsrgymap,&
with_dihed_constr,check_conf,histout
- integer :: icomparfunc,pdbint,ensembles,constr_dist
+ integer :: icomparfunc,pdbint,ensembles,constr_dist,oldion
!---------------------------------------------------------------------------
! COMMON.OBCINKA
! common /obcinka/
projects / unres4.git / commitdiff