X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=96338589ead9935ca6475b2f553d47d251059320;hb=67eda4b6cdcdd3a6bf60cdecb642b88866115836;hp=7823ab3f2abd9c52248f33254014760b7b55b9d8;hpb=910d66dd0691a8626df9102a45f6891aacb28981;p=unres.git diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 7823ab3..9633858 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -55,6 +55,32 @@ C Assign virtual-bond length write (iout,*) "iparm",iparm," myparm",myparm c If reading not own parameters, skip assignment + call reada(controlcard,"DTRISS",dtriss,1.0D0) + call reada(controlcard,"ATRISS",atriss,0.3D0) + call reada(controlcard,"BTRISS",btriss,0.02D0) + call reada(controlcard,"CTRISS",ctriss,1.0D0) + dyn_ss=(index(controlcard,'DYN_SS').gt.0) + do i=1,maxres + dyn_ss_mask(i)=.false. + enddo + do i=1,maxres-1 + do j=i+1,maxres + dyn_ssbond_ij(i,j)=1.0d300 + enddo + enddo + call reada(controlcard,"HT",Ht,0.0D0) + if (dyn_ss) then + ss_depth=ebr/wsc-0.25*eps(1,1) + Ht=Ht/wsc-0.25*eps(1,1) + akcm=akcm*wstrain/wsc + akth=akth*wstrain/wsc + akct=akct*wstrain/wsc + v1ss=v1ss*wstrain/wsc + v2ss=v2ss*wstrain/wsc + v3ss=v3ss*wstrain/wsc + else + ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain + endif if (iparm.eq.myparm .or. .not.separate_parset) then @@ -102,7 +128,7 @@ c Return if not own parameters call reads(controlcard,"TORDPAR",tordname_t,tordname) open (itordp,file=tordname_t,status='old') rewind(itordp) - call reads(controlcard,"SCCORAR",sccorname_t,sccorname) + call reads(controlcard,"SCCORPAR",sccorname_t,sccorname) open (isccor,file=sccorname_t,status='old') rewind(isccor) call reads(controlcard,"FOURIER",fouriername_t,fouriername) @@ -295,50 +321,61 @@ C C Read the parameters of Utheta determined from ab initio surfaces C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C +c write (iout,*) "tu dochodze" read (ithep,*) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) read (ithep,*) (ithetyp(i),i=1,ntyp1) - do i=1,maxthetyp - do j=1,maxthetyp - do k=1,maxthetyp - aa0thet(i,j,k)=0.0d0 + do i=-ntyp1,-1 + ithetyp(i)=-ithetyp(-i) + enddo +c write (iout,*) "tu dochodze" + do iblock=1,2 + do i=-maxthetyp,maxthetyp + do j=-maxthetyp,maxthetyp + do k=-maxthetyp,maxthetyp + aa0thet(i,j,k,iblock)=0.0d0 do l=1,ntheterm - aathet(l,i,j,k)=0.0d0 + aathet(l,i,j,k,iblock)=0.0d0 enddo do l=1,ntheterm2 do m=1,nsingle - bbthet(m,l,i,j,k)=0.0d0 - ccthet(m,l,i,j,k)=0.0d0 - ddthet(m,l,i,j,k)=0.0d0 - eethet(m,l,i,j,k)=0.0d0 + bbthet(m,l,i,j,k,iblock)=0.0d0 + ccthet(m,l,i,j,k,iblock)=0.0d0 + ddthet(m,l,i,j,k,iblock)=0.0d0 + eethet(m,l,i,j,k,iblock)=0.0d0 enddo enddo do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - ffthet(mm,m,l,i,j,k)=0.0d0 - ggthet(mm,m,l,i,j,k)=0.0d0 + ffthet(mm,m,l,i,j,k,iblock)=0.0d0 + ggthet(mm,m,l,i,j,k,iblock)=0.0d0 enddo enddo enddo enddo enddo enddo - do i=1,nthetyp - do j=1,nthetyp - do k=1,nthetyp - read (ithep,'(3a)') res1,res2,res3 - read (ithep,*) aa0thet(i,j,k) - read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm) + enddo + do iblock=1,2 + do i=0,nthetyp + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp + read (ithep,'(6a)') res1 + read (ithep,*) aa0thet(i,j,k,iblock) + read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*) - & ((bbthet(lll,ll,i,j,k),lll=1,nsingle), - & (ccthet(lll,ll,i,j,k),lll=1,nsingle), - & (ddthet(lll,ll,i,j,k),lll=1,nsingle), - & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2) + & ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle) + & ,ll=1,ntheterm2) read (ithep,*) - & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k), - & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k), + & (((ffthet(llll,lll,ll,i,j,k,iblock), + & ffthet(lll,llll,ll,i,j,k,iblock), + & ggthet(llll,lll,ll,i,j,k,iblock) + & ,ggthet(lll,llll,ll,i,j,k,iblock), & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3) enddo enddo @@ -350,17 +387,54 @@ C do i=1,nthetyp do j=1,nthetyp do l=1,ntheterm - aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1) - aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j) + aathet(l,i,j,nthetyp+1,iblock)=0.0d0 + aathet(l,nthetyp+1,i,j,iblock)=0.0d0 enddo - aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1) - aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j) + aa0thet(i,j,nthetyp+1,iblock)=0.0d0 + aa0thet(nthetyp+1,i,j,iblock)=0.0d0 enddo do l=1,ntheterm - aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1) + aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo - aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1) + aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 + enddo enddo +C Substitution for D aminoacids from symmetry. + do iblock=1,2 + do i=-nthetyp,0 + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp + aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock) + do l=1,ntheterm + aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock) + enddo + do ll=1,ntheterm2 + do lll=1,nsingle + bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock) + ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock) + ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock) + eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock) + enddo + enddo + do ll=1,ntheterm3 + do lll=2,ndouble + do llll=1,lll-1 + ffthet(llll,lll,ll,i,j,k,iblock)= + & ffthet(llll,lll,ll,-i,-j,-k,iblock) + ffthet(lll,llll,ll,i,j,k,iblock)= + & ffthet(lll,llll,ll,-i,-j,-k,iblock) + ggthet(llll,lll,ll,i,j,k,iblock)= + & -ggthet(llll,lll,ll,-i,-j,-k,iblock) + ggthet(lll,llll,ll,i,j,k,iblock)= + & -ggthet(lll,llll,ll,-i,-j,-k,iblock) + enddo !ll + enddo !lll + enddo !llll + enddo !k + enddo !j + enddo !i + enddo !iblock + C C Control printout of the coefficients of virtual-bond-angle potentials C @@ -372,16 +446,16 @@ C write (iout,'(//4a)') & 'Type ',onelett(i),onelett(j),onelett(k) write (iout,'(//a,10x,a)') " l","a[l]" - write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k) + write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock) write (iout,'(i2,1pe15.5)') - & (l,aathet(l,i,j,k),l=1,ntheterm) + & (l,aathet(l,i,j,k,iblock),l=1,ntheterm) do l=1,ntheterm2 write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))') & "b",l,"c",l,"d",l,"e",l do m=1,nsingle write (iout,'(i2,4(1pe15.5))') m, - & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k), - & ddthet(m,l,i,j,k),eethet(m,l,i,j,k) + & bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock), + & ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock) enddo enddo do l=1,ntheterm3 @@ -390,8 +464,10 @@ C do m=2,ndouble do n=1,m-1 write (iout,'(i1,1x,i1,4(1pe15.5))') n,m, - & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k), - & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k) + & ffthet(n,m,l,i,j,k,iblock), + & ffthet(m,n,l,i,j,k,iblock), + & ggthet(n,m,l,i,j,k,iblock), + & ggthet(m,n,l,i,j,k,iblock) enddo enddo enddo @@ -696,6 +772,10 @@ CCC C read (isccor,*) nsccortyp read (isccor,*) (isccortyp(i),i=1,ntyp) + do i=-ntyp,-1 + isccortyp(i)=-isccortyp(-i) + enddo + iscprol=isccortyp(20) c write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites @@ -704,13 +784,56 @@ cc maxinter is maximum interaction sites do j=1,nsccortyp read (isccor,*) &nterm_sccor(i,j),nlor_sccor(i,j) + write (iout,*) nterm_sccor(i,j) v0ijsccor=0.0d0 + v0ijsccor1=0.0d0 + v0ijsccor2=0.0d0 + v0ijsccor3=0.0d0 si=-1.0d0 - + nterm_sccor(-i,j)=nterm_sccor(i,j) + nterm_sccor(-i,-j)=nterm_sccor(i,j) + nterm_sccor(i,-j)=nterm_sccor(i,j) + write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j), + & nterm_sccor(-i,-j),nterm_sccor(i,-j) do k=1,nterm_sccor(i,j) read (isccor,*) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) + if (j.eq.iscprol) then + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0 + & +v2sccor(k,l,i,j)*dsqrt(0.75d0) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0 + & +v1sccor(k,l,i,j)*dsqrt(0.75d0) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + else + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + if (j.eq.isccortyp(10)) then + v1sccor(k,l,-i,j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + endif + endif v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) + v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) + v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) si=-si enddo do k=1,nlor_sccor(i,j) @@ -719,7 +842,10 @@ cc maxinter is maximum interaction sites v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) enddo - v0sccor(i,j)=v0ijsccor + v0sccor(l,i,j)=v0ijsccor + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 enddo enddo enddo @@ -882,8 +1008,10 @@ C bpp (i,j)=-2.0D0*epp(i,j)*rri ael6(i,j)=elpp6(i,j)*4.2D0**6 ael3(i,j)=elpp3(i,j)*4.2D0**3 + lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) + lprint=.false. enddo enddo C @@ -924,13 +1052,17 @@ C----------------------- LJK potential -------------------------------- endif goto 50 C---------------------- GB or BP potential ----------------------------- - 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp), - & (alp(i),i=1,ntyp) + 30 do i=1,ntyp + read (isidep,*)(eps(i,j),j=i,ntyp) + enddo + read (isidep,*)(sigma0(i),i=1,ntyp) + read (isidep,*)(sigii(i),i=1,ntyp) + read (isidep,*)(chip(i),i=1,ntyp) + read (isidep,*)(alp(i),i=1,ntyp) C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp - chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0) + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) enddo endif if (lprint) then