X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcontrol.F90;h=2fd113e0e2b11296262b759f4034f978004c304c;hb=fa303bca64ee8c5549cdc075600e06fb60974c9c;hp=a45ba2998ae79646143a5c6332dec8e56e0b9e89;hpb=bbbdc8e18680625d3004f414aec255e9ca7b7353;p=unres4.git diff --git a/source/unres/control.F90 b/source/unres/control.F90 index a45ba29..2fd113e 100644 --- a/source/unres/control.F90 +++ b/source/unres/control.F90 @@ -236,11 +236,14 @@ itordp_nucl= 130 ! ielep_nucl= 131 isidep_nucl=132 - + iscpp_nucl=133 + isidep_scbase=141 iliptranpar=60 itube=61 +! IONS + iion=401 #if defined(WHAM_RUN) || defined(CLUSTER) ! ! setting the mpi variables for WHAM @@ -488,11 +491,14 @@ !el local variables integer :: ind_scint=0,ind_scint_old,ii,jj,i,j,iint,itmp - + integer :: ind_scint_nucl=0 #ifdef MPI integer :: my_sc_int(0:nfgtasks-1),my_ele_int(0:nfgtasks-1) integer :: my_sc_intt(0:nfgtasks),my_ele_intt(0:nfgtasks) integer :: n_sc_int_tot,my_sc_inde,my_sc_inds,ind_sctint,npept + integer :: n_sc_int_tot_nucl,my_sc_inde_nucl,my_sc_inds_nucl, & + ind_sctint_nucl,npept_nucl + integer :: nele_int_tot,my_ele_inds,my_ele_inde,ind_eleint_old,& ind_eleint,ijunk,nele_int_tot_vdw,my_ele_inds_vdw,& my_ele_inde_vdw,ind_eleint_vdw,ind_eleint_vdw_old,& @@ -500,7 +506,12 @@ ind_scpint_old,nsumgrad,nlen,ngrad_start,ngrad_end,& ierror,k,ierr,iaux,ncheck_to,ncheck_from,ind_typ,& ichunk,int_index_old - integer,dimension(5) :: nct_molec,nnt_molec + integer :: nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl,& + ind_eleint_old_nucl,ind_eleint_nucl,nele_int_tot_vdw_nucl,& + my_ele_inds_vdw_nucl,my_ele_inde_vdw_nucl,ind_eleint_vdw_nucl,& + ind_eleint_vdw_old_nucl,nscp_int_tot_nucl,my_scp_inds_nucl,& + my_scp_inde_nucl,ind_scpint_nucl,ind_scpint_old_nucl +! integer,dimension(5) :: nct_molec,nnt_molec !el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1) !el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1) @@ -662,6 +673,41 @@ iatsc_e=nct-1 #endif if (iatsc_s.eq.0) iatsc_s=1 +!----------------- scaling for nucleic acid GB + n_sc_int_tot_nucl=(nct_molec(2)-nnt_molec(2)+1)*(nct_molec(2)-nnt_molec(2))/2 + call int_bounds(n_sc_int_tot_nucl,my_sc_inds_nucl,my_sc_inde_nucl) +!write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct + if (lprint) & + write (iout,*) 'Processor',fg_rank,' CG group',kolor,& + ' absolute rank',MyRank,& + ' n_sc_int_tot',n_sc_int_tot_nucl,' my_sc_inds=',my_sc_inds_nucl,& + ' my_sc_inde',my_sc_inde_nucl + ind_sctint_nucl=0 + iatsc_s_nucl=0 + iatsc_e_nucl=0 + do i=1,nres !el !maxres + nint_gr_nucl(i)=0 + nscp_gr_nucl(i)=0 + ielstart_nucl(i)=0 + ielend_nucl(i)=0 + do j=1,maxint_gr + istart_nucl(i,j)=0 + iend_nucl(i,j)=0 + iscpstart_nucl(i,j)=0 + iscpend_nucl(i,j)=0 + enddo + enddo + do i=nnt_molec(2),nct_molec(2)-1 + print*, "inloop2",i + call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,& + iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), & + istart_nucl(i,1),iend_nucl(i,1),*112) + print *,istart_nucl(i,1) + enddo + 112 continue + if (iatsc_s_nucl.eq.0) iatsc_s_nucl=1 + print *,"tu mam",iatsc_s_nucl,iatsc_e_nucl + #ifdef MPI if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e @@ -675,10 +721,18 @@ enddo endif ! lprint=.false. + write (iout,'(a)') 'Interaction array2:' + do i=iatsc_s_nucl,iatsc_e_nucl + write (iout,'(i3,2(2x,2i4))') & + i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i)) + enddo + ispp=4 !?? wham ispp=2 #ifdef MPI ! Now partition the electrostatic-interaction array - if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then + if (nres_molec(1).eq.0) then + npept=0 + elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then npept=nres_molec(1)-nnt-1 else npept=nres_molec(1)-nnt @@ -707,6 +761,38 @@ enddo ! i 13 continue if (iatel_s.eq.0) iatel_s=1 +!----------now nucleic acid +! if (itype(nres_molec(2),2).eq.ntyp1_molec(2)) then + npept_nucl=nct_molec(2)-nnt_molec(2) +! else +! npept_nucl=nct_molec(2)-nnt_molec(2) +! endif + nele_int_tot_nucl=(npept_nucl-ispp)*(npept_nucl-ispp+1)/2 + call int_bounds(nele_int_tot_nucl,my_ele_inds_nucl,my_ele_inde_nucl) + if (lprint) & + write (*,*) 'Processor',fg_rank,' CG group',kolor,& + ' absolute rank',MyRank,& + ' nele_int_tot',nele_int_tot,' my_ele_inds=',my_ele_inds,& + ' my_ele_inde',my_ele_inde + iatel_s_nucl=0 + iatel_e_nucl=0 + ind_eleint_nucl=0 + ind_eleint_old_nucl=0 +! if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then +! nct_molec(1)=nres_molec(1)-1 +! else +! nct_molec(1)=nres_molec(1) +! endif +! print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1) + do i=nnt_molec(2),nct_molec(2)-3 + ijunk=0 + call int_partition(ind_eleint_nucl,my_ele_inds_nucl,my_ele_inde_nucl,i,& + iatel_s_nucl,iatel_e_nucl,i+ispp,nct_molec(2)-1,& + ijunk,ielstart_nucl(i),ielend_nucl(i),*113) + enddo ! i + 113 continue + if (iatel_s_nucl.eq.0) iatel_s_nucl=1 + nele_int_tot_vdw=(npept-2)*(npept-2+1)/2 ! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw call int_bounds(nele_int_tot_vdw,my_ele_inds_vdw,my_ele_inde_vdw) @@ -727,6 +813,31 @@ enddo ! i if (iatel_s_vdw.eq.0) iatel_s_vdw=1 15 continue + if (iatel_s.eq.0) iatel_s=1 + if (iatel_s_vdw.eq.0) iatel_s_vdw=1 + nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2 +! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw + call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,& + my_ele_inde_vdw_nucl) +! write (iout,*) "my_ele_inds_vdw",my_ele_inds_vdw, +! & " my_ele_inde_vdw",my_ele_inde_vdw + ind_eleint_vdw_nucl=0 + ind_eleint_vdw_old_nucl=0 + iatel_s_vdw_nucl=0 + iatel_e_vdw_nucl=0 + do i=nnt_molec(2),nct_molec(2)-3 + ijunk=0 + call int_partition(ind_eleint_vdw_nucl,my_ele_inds_vdw_nucl,& + my_ele_inde_vdw_nucl,i,& + iatel_s_vdw_nucl,iatel_e_vdw_nucl,i+2,nct_molec(2)-1,& + ijunk,ielstart_vdw_nucl(i),& + ielend_vdw(i),*115) +! write (iout,*) i," ielstart_vdw",ielstart_vdw(i), +! & " ielend_vdw",ielend_vdw(i) + enddo ! i + if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1 + 115 continue + #else iatel_s=nnt iatel_e=nct_molec(1)-5 ! ?? wham iatel_e=nct-3 @@ -751,6 +862,7 @@ endif ! lprint ! iscp=3 iscp=2 + iscp_nucl=2 ! Partition the SC-p interaction array #ifdef MPI nscp_int_tot=(npept-iscp+1)*(npept-iscp+1) @@ -785,6 +897,48 @@ endif enddo ! i 14 continue + print *,"before inloop3",iatscp_s,iatscp_e,iscp_nucl + nscp_int_tot_nucl=(npept_nucl-iscp_nucl+1)*(npept_nucl-iscp_nucl+1) + call int_bounds(nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl) + if (lprint) write (iout,*) 'Processor',fg_rank,' CG group',kolor,& + ' absolute rank',myrank,& + ' nscp_int_tot',nscp_int_tot_nucl,' my_scp_inds=',my_scp_inds_nucl,& + ' my_scp_inde',my_scp_inde_nucl + print *,"nscp_int_tot_nucl",nscp_int_tot_nucl,my_scp_inds_nucl,my_scp_inde_nucl + iatscp_s_nucl=0 + iatscp_e_nucl=0 + ind_scpint_nucl=0 + ind_scpint_old_nucl=0 + do i=nnt_molec(2),nct_molec(2)-1 + print *,"inloop3",i,nnt_molec(2)+iscp,nct_molec(2)-iscp + if (i.lt.nnt_molec(2)+iscp) then +!d write (iout,*) 'i.le.nnt+iscp' + call int_partition(ind_scpint_nucl,my_scp_inds_nucl,& + my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,& + nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,1),& + iscpend_nucl(i,1),*114) + else if (i.gt.nct_molec(2)-iscp) then +!d write (iout,*) 'i.gt.nct-iscp' + call int_partition(ind_scpint_nucl,my_scp_inds_nucl,& + my_scp_inde_nucl,i,& + iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),i-iscp,nscp_gr_nucl(i),& + iscpstart_nucl(i,1),& + iscpend_nucl(i,1),*114) + else + call int_partition(ind_scpint_nucl,my_scp_inds_nucl,& + my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,nnt_molec(2),& + i-iscp,nscp_gr_nucl(i),iscpstart_nucl(i,1),& + iscpend_nucl(i,1),*114) + ii=nscp_gr_nucl(i)+1 + call int_partition(ind_scpint_nucl,my_scp_inds_nucl,& + my_scp_inde_nucl,i,iatscp_s_nucl,iatscp_e_nucl,i+iscp,& + nct_molec(2),nscp_gr_nucl(i),iscpstart_nucl(i,ii),& + iscpend_nucl(i,ii),*114) + endif + enddo ! i + 114 continue + print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl + if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1 #else iatscp_s=nnt iatscp_e=nct_molec(1)-1 @@ -819,6 +973,9 @@ call int_bounds(nres_molec(1)-2,loc_start,loc_end) loc_start=loc_start+1 loc_end=loc_end+1 + call int_bounds(nres_molec(2)-2,loc_start_nucl,loc_end_nucl) + loc_start_nucl=loc_start_nucl+1+nres_molec(1) + loc_end_nucl=loc_end_nucl+1+nres_molec(1) call int_bounds(nres_molec(1)-2,ithet_start,ithet_end) ithet_start=ithet_start+2 ithet_end=ithet_end+2 @@ -832,6 +989,10 @@ iphi_end=iturn3_end+2 iturn3_start=iturn3_start-1 iturn3_end=iturn3_end-1 + call int_bounds(nct_molec(2)-nnt_molec(2)-2,iphi_nucl_start,iphi_nucl_end) + iphi_nucl_start=iphi_nucl_start+nnt_molec(2)+2 + iphi_nucl_end=iphi_nucl_end+nnt_molec(2)+2 + print *,"KURDE",iphi_nucl_start,iphi_nucl_end call int_bounds(nres_molec(1)-3,itau_start,itau_end) itau_start=itau_start+3 itau_end=itau_end+3 @@ -929,10 +1090,10 @@ write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',& igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,& ' ngrad_end',ngrad_end - do i=igrad_start,igrad_end - write(*,*) 'Processor:',fg_rank,myrank,i,& - jgrad_start(i),jgrad_end(i) - enddo +! do i=igrad_start,igrad_end +! write(*,*) 'Processor:',fg_rank,myrank,i,& +! jgrad_start(i),jgrad_end(i) +! enddo endif if (nfgtasks.gt.1) then call MPI_Allgather(ivec_start,1,MPI_INTEGER,ivec_displ(0),1,& @@ -1394,6 +1555,8 @@ iphi_end=nct_molec(1) iphi1_start=4 iphi1_end=nres_molec(1) + iphi_nucl_start=4+nres_molec(1) + iphi_nucl_end=nres_molec(1)+nres_molec(2) idihconstr_start=1 idihconstr_end=ndih_constr ithetaconstr_start=1 @@ -1733,7 +1896,7 @@ !----------------------------------------------------------------------------- subroutine setup_var - integer :: i + integer :: i,mnum ! implicit real*8 (a-h,o-z) ! include 'DIMENSIONS' ! include 'COMMON.IOUNITS' @@ -1756,10 +1919,11 @@ nvar=ntheta+nphi nside=0 do i=2,nres-1 + mnum=molnum(i) #ifdef WHAM_RUN if (itype(i,1).ne.10) then #else - if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then + if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then #endif nside=nside+1 ialph(i,1)=nvar+nside