X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fparmread.F;h=1c1c818a7bc44f745d42a3565beb233491d7c7a7;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=dc5a97b9d9a22fc400d9502783fc746fdd11c4ff;hpb=b4662dbad52b91578a5cda22124037728093c6ed;p=unres.git diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F index dc5a97b..1c1c818 100644 --- a/source/wham/src/parmread.F +++ b/source/wham/src/parmread.F @@ -23,7 +23,6 @@ C include 'COMMON.FREE' character*1 t1,t2,t3 character*1 onelett(4) /"G","A","P","D"/ - character*1 toronelet(-2:2)/"p","a","G","A","P"/ logical lprint dimension blower(3,3,maxlob) character*800 controlcard @@ -76,6 +75,7 @@ c wtor=ww(13) wtor_d=ww(14) wvdwpp=ww(16) + wstrain=ww(15) wbond=ww(18) wsccor=ww(19) @@ -540,24 +540,35 @@ C Read torsional parameters C read (itorp,*) ntortyp read (itorp,*) (itortyp(i),i=1,ntyp) - write (iout,*) 'ntortyp',ntortyp - do i=1,ntortyp - do j=1,ntortyp - read (itorp,*) nterm(i,j),nlor(i,j) + do iblock=1,2 + do i=-ntyp,-1 + itortyp(i)=-itortyp(-i) + enddo +c write (iout,*) 'ntortyp',ntortyp + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + read (itorp,*) nterm(i,j,iblock), + & nlor(i,j,iblock) + nterm(-i,-j,iblock)=nterm(i,j,iblock) + nlor(-i,-j,iblock)=nlor(i,j,iblock) v0ij=0.0d0 si=-1.0d0 - do k=1,nterm(i,j) - read (itorp,*) kk,v1(k,i,j),v2(k,i,j) - v0ij=v0ij+si*v1(k,i,j) + do k=1,nterm(i,j,iblock) + read (itorp,*) kk,v1(k,i,j,iblock),v2(k,i,j,iblock) + v1(k,-i,-j,iblock)=v1(k,i,j,iblock) + v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) + v0ij=v0ij+si*v1(k,i,j,iblock) si=-si enddo - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) read (itorp,*) kk,vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) enddo - v0(i,j)=v0ij + v0(i,j,iblock)=v0ij + v0(-i,-j,iblock)=v0ij enddo enddo + enddo close (itorp) if (lprint) then write (iout,'(/a/)') 'Torsional constants:' @@ -565,11 +576,12 @@ C do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' - do k=1,nterm(i,j) - write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) + do k=1,nterm(i,j,iblock) + write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), + & v2(k,i,j,iblock) enddo write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo @@ -579,58 +591,90 @@ C C C 6/23/01 Read parameters for double torsionals C + do iblock=1,2 do i=0,ntortyp-1 - do j=-ntortyp,ntortyp - do k=1,ntortyp + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 read (itordp,'(3a1)') t1,t2,t3 - if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) - & .or. t3.ne.toronelet(k)) then + if (t1.ne.onelett(i) .or. t2.ne.onelett(j) + & .or. t3.ne.onelett(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 stop "Error in double torsional parameter file" endif - read (itordp,*) ntermd_1(i,j,k),ntermd_2(i,j,k) - read (itordp,*) (v1c(1,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1s(1,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1c(2,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) (v1s(2,l,i,j,k),l=1,ntermd_1(i,j,k)) - read (itordp,*) ((v2c(l,m,i,j,k),v2c(m,l,i,j,k), - & v2s(l,m,i,j,k),v2s(m,l,i,j,k),m=1,l-1),l=1,ntermd_2(i,j,k)) - enddo - enddo - enddo + read (itordp,*) ntermd_1(i,j,k,iblock), + & ntermd_2(i,j,k,iblock) + ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock) + ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock) + read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) +C Martix of D parameters for one dimesional foureir series + do l=1,ntermd_1(i,j,k,iblock) + v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock) + v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock) + v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock) + v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock) +c write(iout,*) "whcodze" , +c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock) + enddo + read (itordp,*) ((v2c(l,m,i,j,k,iblock), + & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock), + & v2s(m,l,i,j,k,iblock), + & m=1,l-1),l=1,ntermd_2(i,j,k,iblock)) +C Martix of D parameters for two dimesional fourier series + do l=1,ntermd_2(i,j,k,iblock) + do m=1,l-1 + v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock) + v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock) + v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock) + v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock) + enddo!m + enddo!l + enddo!k + enddo!j + enddo!i + enddo!iblock if (lprint) then write (iout,*) write (iout,*) 'Constants for double torsionals' - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp + do iblock=1,2 + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, - & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) + & ' nsingle',ntermd_1(i,j,k,iblock), + & ' ndouble',ntermd_2(i,j,k,iblock) write (iout,*) write (iout,*) 'Single angles:' - do l=1,ntermd_1(i,j,k) + do l=1,ntermd_1(i,j,k,iblock) write (iout,'(i5,2f10.5,5x,2f10.5)') l, - & v1c(1,l,i,j,k),v1s(1,l,i,j,k), - & v1c(2,l,i,j,k),v1s(2,l,i,j,k) + & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock), + & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock) enddo write (iout,*) write (iout,*) 'Pairs of angles:' - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) write (iout,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) enddo enddo enddo + enddo endif #endif C Read of Side-chain backbone correlation parameters @@ -639,6 +683,10 @@ 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 @@ -647,12 +695,52 @@ cc maxinter is maximum interaction sites do j=1,nsccortyp read (isccor,*) nterm_sccor(i,j),nlor_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) 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) @@ -661,7 +749,10 @@ 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 @@ -691,8 +782,8 @@ C interaction energy of the Gly, Ala, and Pro prototypes. C read (ifourier,*) nloctyp do i=0,nloctyp-1 - read (ifourier,*,end=115,err=115) - read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) + read (ifourier,*) + read (ifourier,*) (b(ii),ii=1,13) if (lprint) then write (iout,*) 'Type',i write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)