X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fparmread.F;h=1c1c818a7bc44f745d42a3565beb233491d7c7a7;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=1b66ce01b81dca697fbfe632a0f2e7c3c10d8a0a;hpb=05283f438be84bc574c0d6aad77f39de1303d679;p=unres.git diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F index 1b66ce0..1c1c818 100644 --- a/source/wham/src/parmread.F +++ b/source/wham/src/parmread.F @@ -194,12 +194,47 @@ C Read the parameters of the probability distribution/energy expression C of the virtual-bond valence angles theta C do i=1,ntyp - read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*) (polthet(j,i),j=0,3) read (ithep,*) (gthet(j,i),j=1,3) read (ithep,*) theta0(i),sig0(i),sigc0(i) sigc0(i)=sigc0(i)**2 enddo + do i=1,ntyp + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo + enddo close (ithep) if (lprint) then c write (iout,'(a)') @@ -235,7 +270,8 @@ c enddo & ' b1*10^1 ',' b2*10^1 ' do i=1,ntyp write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) + & a0thet(i),(100*athet(j,i,1,1),j=1,2), + & (10*bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -388,10 +424,16 @@ C enddo bsc(1,i)=0.0D0 read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3) + censc(1,1,-i)=censc(1,1,i) + censc(2,1,-i)=censc(2,1,i) + censc(3,1,-i)=-censc(3,1,i) do j=2,nlob(i) read (irotam,*) bsc(j,i) read (irotam,*) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) + censc(1,j,-i)=censc(1,j,i) + censc(2,j,-i)=censc(2,j,i) + censc(3,j,-i)=-censc(3,j,i) enddo do j=1,nlob(i) do k=1,3 @@ -402,6 +444,14 @@ C enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl + if (((k.eq.3).and.(l.ne.3)) + & .or.((l.eq.3).and.(k.ne.3))) then + gaussc(k,l,j,-i)=-akl + gaussc(l,k,j,-i)=-akl + else + gaussc(k,l,j,-i)=akl + gaussc(l,k,j,-i)=akl + endif enddo enddo enddo @@ -490,24 +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:' @@ -515,11 +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 @@ -529,9 +591,10 @@ C C C 6/23/01 Read parameters for double torsionals C - 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 read (itordp,'(3a1)') t1,t2,t3 if (t1.ne.onelett(i) .or. t2.ne.onelett(j) & .or. t3.ne.onelett(k)) then @@ -539,48 +602,79 @@ C & 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 @@ -589,6 +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 @@ -597,12 +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) @@ -611,7 +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 @@ -640,39 +781,96 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local C interaction energy of the Gly, Ala, and Pro prototypes. C read (ifourier,*) nloctyp - do i=1,nloctyp + do i=0,nloctyp-1 read (ifourier,*) - read (ifourier,*) (b(ii,i),ii=1,13) + 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,i),ii=1,13) + write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13) endif - B1(1,i) = b(3,i) - B1(2,i) = b(5,i) - B1tilde(1,i) = b(3,i) - B1tilde(2,i) =-b(5,i) - B2(1,i) = b(2,i) - B2(2,i) = b(4,i) - CC(1,1,i)= b(7,i) - CC(2,2,i)=-b(7,i) - CC(2,1,i)= b(9,i) - CC(1,2,i)= b(9,i) - Ctilde(1,1,i)=b(7,i) - Ctilde(1,2,i)=b(9,i) - Ctilde(2,1,i)=-b(9,i) - Ctilde(2,2,i)=b(7,i) - DD(1,1,i)= b(6,i) - DD(2,2,i)=-b(6,i) - DD(2,1,i)= b(8,i) - DD(1,2,i)= b(8,i) - Dtilde(1,1,i)=b(6,i) - Dtilde(1,2,i)=b(8,i) - Dtilde(2,1,i)=-b(8,i) - Dtilde(2,2,i)=b(6,i) - EE(1,1,i)= b(10,i)+b(11,i) - EE(2,2,i)=-b(10,i)+b(11,i) - EE(2,1,i)= b(12,i)-b(13,i) - EE(1,2,i)= b(12,i)+b(13,i) + B1(1,i) = b(3) + B1(2,i) = b(5) + B1(1,-i) = b(3) + B1(2,-i) = -b(5) +c b1(1,i)=0.0d0 +c b1(2,i)=0.0d0 + B1tilde(1,i) = b(3) + B1tilde(2,i) =-b(5) + B1tilde(1,-i) =-b(3) + B1tilde(2,-i) =b(5) +c b1tilde(1,i)=0.0d0 +c b1tilde(2,i)=0.0d0 + B2(1,i) = b(2) + B2(2,i) = b(4) + B2(1,-i) =b(2) + B2(2,-i) =-b(4) + +c b2(1,i)=0.0d0 +c b2(2,i)=0.0d0 + CC(1,1,i)= b(7) + CC(2,2,i)=-b(7) + CC(2,1,i)= b(9) + CC(1,2,i)= b(9) + CC(1,1,-i)= b(7) + CC(2,2,-i)=-b(7) + CC(2,1,-i)=-b(9) + CC(1,2,-i)=-b(9) +c CC(1,1,i)=0.0d0 +c CC(2,2,i)=0.0d0 +c CC(2,1,i)=0.0d0 +c CC(1,2,i)=0.0d0 + Ctilde(1,1,i)=b(7) + Ctilde(1,2,i)=b(9) + Ctilde(2,1,i)=-b(9) + Ctilde(2,2,i)=b(7) + Ctilde(1,1,-i)=b(7) + Ctilde(1,2,-i)=-b(9) + Ctilde(2,1,-i)=b(9) + Ctilde(2,2,-i)=b(7) + +c Ctilde(1,1,i)=0.0d0 +c Ctilde(1,2,i)=0.0d0 +c Ctilde(2,1,i)=0.0d0 +c Ctilde(2,2,i)=0.0d0 + DD(1,1,i)= b(6) + DD(2,2,i)=-b(6) + DD(2,1,i)= b(8) + DD(1,2,i)= b(8) + DD(1,1,-i)= b(6) + DD(2,2,-i)=-b(6) + DD(2,1,-i)=-b(8) + DD(1,2,-i)=-b(8) +c DD(1,1,i)=0.0d0 +c DD(2,2,i)=0.0d0 +c DD(2,1,i)=0.0d0 +c DD(1,2,i)=0.0d0 + Dtilde(1,1,i)=b(6) + Dtilde(1,2,i)=b(8) + Dtilde(2,1,i)=-b(8) + Dtilde(2,2,i)=b(6) + Dtilde(1,1,-i)=b(6) + Dtilde(1,2,-i)=-b(8) + Dtilde(2,1,-i)=b(8) + Dtilde(2,2,-i)=b(6) + +c Dtilde(1,1,i)=0.0d0 +c Dtilde(1,2,i)=0.0d0 +c Dtilde(2,1,i)=0.0d0 +c Dtilde(2,2,i)=0.0d0 + EE(1,1,i)= b(10)+b(11) + EE(2,2,i)=-b(10)+b(11) + EE(2,1,i)= b(12)-b(13) + EE(1,2,i)= b(12)+b(13) + EE(1,1,-i)= b(10)+b(11) + EE(2,2,-i)=-b(10)+b(11) + EE(2,1,-i)=-b(12)+b(13) + EE(1,2,-i)=-b(12)-b(13) + +c ee(1,1,i)=1.0d0 +c ee(2,2,i)=1.0d0 +c ee(2,1,i)=0.0d0 +c ee(1,2,i)=0.0d0 +c ee(2,1,i)=ee(1,2,i) enddo if (lprint) then do i=1,nloctyp