X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcompare.F90;h=2f47cf6c0d7347c4a523b2e07a4ae6fb25ac1d83;hb=91b9f78d94b96277537615722323ebe03cc0a014;hp=50972e135eacd5064598a4f28cea72d191440b88;hpb=254aac5de5a2d56e17a059d77c5f32f7b77a41fa;p=unres4.git diff --git a/source/unres/compare.F90 b/source/unres/compare.F90 index 50972e1..2f47cf6 100644 --- a/source/unres/compare.F90 +++ b/source/unres/compare.F90 @@ -37,18 +37,29 @@ ! include 'COMMON.NAMES' real(kind=8) :: facont=1.569D0 ! facont = (2/(1-sqrt(1-1/4)))**(1/6) integer :: ncont - integer,dimension(2,12*nres) :: icont!(2,12*nres) !(2,maxcont) (maxcont=12*maxres) + integer,dimension(2,100*nres) :: icont!(2,100*nres) !(2,maxcont) (maxcont=12*maxres) logical :: lprint !el local variables real(kind=8) :: co,rcomp - integer :: kkk,i,j,i1,i2,it1,it2,iti,itj + integer :: kkk,i,j,i1,i2,it1,it2,iti,itj,inum,jnum ncont=0 kkk=3 do i=nnt+kkk,nct - iti=iabs(itype(i,1)) + iti=iabs(itype(i,molnum(i))) + if (molnum(i).lt.3) then + inum=i+nres + else + inum=i + endif + do j=nnt,i-kkk - itj=iabs(itype(j,1)) + itj=iabs(itype(j,molnum(i))) + if (molnum(j).lt.3) then + jnum=j+nres + else + jnum=j + endif if (ipot.ne.4) then ! rcomp=sigmaii(iti,itj)+1.0D0 rcomp=facont*sigmaii(iti,itj) @@ -58,7 +69,7 @@ endif ! rcomp=6.5D0 ! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j) - if (dist(nres+i,nres+j).lt.rcomp) then + if (dist(inum,jnum).lt.rcomp) then ncont=ncont+1 icont(1,ncont)=i icont(2,ncont)=j @@ -90,7 +101,7 @@ ! include 'DIMENSIONS' ! include 'COMMON.IOUNITS' integer :: ncont,ncont_ref - integer,dimension(2,12*nres) :: icont,icont_ref !(2,12*nres) (2,maxcont) (maxcont=12*maxres) + integer,dimension(2,100*nres) :: icont,icont_ref !(2,100*nres) (2,maxcont) (maxcont=12*maxres) !el local variables integer :: i,j,nmatch nmatch=0 @@ -117,7 +128,7 @@ ! include 'DIMENSIONS' ! include 'COMMON.IOUNITS' integer :: ncont,ncont_ref - integer,dimension(2,12*nres) :: icont,icont_ref !(2,12*nres) (2,maxcont) (maxcont=12*maxres) + integer,dimension(2,100*nres) :: icont,icont_ref !(2,100*nres) (2,maxcont) (maxcont=12*maxres) !el local variables integer :: i,j,nmatch nmatch=0 @@ -149,14 +160,14 @@ ! include 'COMMON.FFIELD' ! include 'COMMON.NAMES' integer :: ncont - integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres) + integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres) integer :: nharp - integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3) + integer,dimension(4,nres) :: iharp !(4,nres/3)(4,maxres/3) logical :: lprint,not_done real(kind=8) :: rcomp=6.0d0 !el local variables integer :: i,j,kkk,k,i1,i2,it1,it2,j1,ii1,jj1 -! allocate(icont(2,12*nres)) +! allocate(icont(2,100*nres)) ncont=0 kkk=0 @@ -257,8 +268,8 @@ real(kind=8) :: ael6_i,ael3_i real(kind=8),dimension(2,2) :: app_,bpp_,rpp_ integer :: ncont - integer,dimension(2,12*nres) :: icont !(2,12*nres)(2,maxcont) (maxcont=12*maxres) - real(kind=8),dimension(12*nres) :: econt !(maxcont) + integer,dimension(2,100*nres) :: icont !(2,100*nres)(2,maxcont) (maxcont=12*maxres) + real(kind=8),dimension(100*nres) :: econt !(maxcont) !el local variables integer :: i,j,k,iteli,itelj,i1,i2,it1,it2,ic1,ic2 real(kind=8) :: elcutoff,elecutoff_14,rri,ees,evdw @@ -279,7 +290,7 @@ data elpp_6 /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/ data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/ -!el allocate(econt(12*nres)) !(maxcont) +!el allocate(econt(100*nres)) !(maxcont) elcutoff = -0.3d0 elecutoff_14 = -0.5d0 @@ -300,7 +311,7 @@ ncont=0 ees=0.0 evdw=0.0 - print *, "nntt,nct",nnt,nct-2 +! print *, "nntt,nct",nnt,nct-2 do 1 i=nnt,nct-2 if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1 xi=c(1,i) @@ -471,14 +482,14 @@ ! include 'COMMON.CONTROL' integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,& iii1,jjj1 - integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres) + integer,dimension(2,100*nres) :: icont !(2,maxcont) (maxcont=12*maxres) integer,dimension(nres,0:4) :: isec !(maxres,4) integer,dimension(nres) :: nsec !(maxres) logical :: lprint,not_done !,freeres real(kind=8) :: p1,p2 !el external freeres -!el allocate(icont(2,12*nres),isec(nres,4),nsec(nres)) +!el allocate(icont(2,100*nres),isec(nres,4),nsec(nres)) if(.not.dccart) call chainbuild_cart if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3) @@ -493,7 +504,7 @@ enddo call elecont(lprint,ncont,icont) - print *,"after elecont" +! print *,"after elecont" if (nres_molec(1).eq.0) return ! finding parallel beta @@ -850,7 +861,7 @@ !el local variables real(kind=8) :: drms,rminroz,roznica - integer :: i,j,iatom,kkk,iti,k + integer :: i,j,iatom,kkk,iti,k,mnum !el allocate(ccopy(3,2*nres+2),crefcopy(3,2*nres+2)) !(3,maxres2+2) maxres2=2*maxres @@ -881,15 +892,18 @@ ! else ! do kkk=1,nperm iatom=0 - print *,nz_start,nz_end,nstart_seq-nstart_sup +! print *,nz_start,nz_end,nstart_seq-nstart_sup do i=nz_start,nz_end +! iatom=iatom+1 + iti=itype(i+nstart_seq-nstart_sup,molnum(i)) + if (iti.eq.ntyp1_molec(molnum(i))) cycle iatom=iatom+1 - iti=itype(i,1) + mnum=molnum(i+nstart_seq-nstart_sup) do k=1,3 ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup) crefcopy(k,iatom)=cref(k,i,kkk) enddo - if (iz_sc.eq.1.and.iti.ne.10) then + if (iz_sc.eq.1.and.iti.ne.10.and.mnum.lt.4) then iatom=iatom+1 do k=1,3 ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup) @@ -4185,7 +4199,7 @@ do i=nnt,nct if (itype(i,1).ne.10) then !d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1) - call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail) + call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,1) endif enddo call chainbuild @@ -4201,7 +4215,7 @@ alph0=alph(ind_sc) omeg0=omeg(ind_sc) call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),& - omeg(ind_sc),fail) + omeg(ind_sc),fail,1) call chainbuild call etotal(energia) !d write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))') @@ -4535,19 +4549,21 @@ if(.not.allocated(bfrag)) allocate(bfrag(4,nres/3)) !(4,maxres/3) if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3) ! COMMON /WAGI/ - allocate(w(maxres22),d0(maxres22)) !(maxres22) +#ifndef FIVEDIAG + if(.not.allocated(w)) allocate(w(maxres22),d0(maxres22)) !(maxres22) ! COMMON /POCHODNE/ !el allocate(DRDG(maxres22,maxres22)) !(MAXRES22,MAXRES) - allocate(DDD(maxres22)) !(maxres22) - allocate(H(nres,nres)) !(MAXRES,MAXRES) - allocate(XX(nres)) !(MAXRES) + if (.not.allocated(DDD)) allocate(DDD(maxres22)) !(maxres22) + if (.not.allocated(H)) allocate(H(nres,nres)) !(MAXRES,MAXRES) +#endif + if (.not.allocated(XX)) allocate(XX(nres)) !(MAXRES) ! COMMON /frozen/ - allocate(mask(nres)) !(maxres) + if (.not.allocated(mask)) allocate(mask(nres)) !(maxres) ! common.thread ! common /thread/ - allocate(iexam(2,maxthread),ipatt(2,maxthread)) !(2,maxthread) + if (.not.allocated(iexam))allocate(iexam(2,maxthread),ipatt(2,maxthread)) !(2,maxthread) ! common /thread1/ - allocate(ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread)) !(n_ene+2,maxthread) + if (.not.allocated(ener0)) allocate(ener0(n_ene+2,maxthread),ener(n_ene+2,maxthread)) !(n_ene+2,maxthread) return end subroutine alloc_compare_arrays