X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=63999f86c4bfe697761e0f8f2058359ed9fb91b1;hb=54453b9e3cc18886558071b1bce406b21e6566cf;hp=8fac6c16325e1a187aa55fec17e1f8a5d19855c8;hpb=42938c495d52569330698507a38cfea21fd80197;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 8fac6c1..63999f8 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -210,8 +210,11 @@ C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble +C print *, "tu" nntheterm=max0(ntheterm,ntheterm2,ntheterm3) + write(iout,*) "I am here",ntyp1 read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) +C write(iout,*) "I am herew" do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo @@ -249,6 +252,7 @@ c VAR:ntethtyp is type of theta potentials type currently 0=glycine c VAR:1=non-glicyne non-proline 2=proline c VAR:negative values for D-aminoacid do i=0,nthetyp +C print *,i do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)',end=111,err=111) res1 @@ -602,38 +606,54 @@ C Read torsional parameters C read (itorp,*,end=113,err=113) ntortyp read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) -c write (iout,*) 'ntortyp',ntortyp - do i=1,ntortyp - do j=1,ntortyp - read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j) + do iblock=1,2 + do i=-ntyp,-1 + itortyp(i)=-itortyp(-i) + enddo + write (iout,*) 'ntortyp',ntortyp + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + read (itorp,*,end=113,err=113) 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,*,end=113,err=113) 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,*,end=113,err=113) 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 +c write(iout,*) i,j,k,iblock,nterm(i,j,iblock) +c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock), +c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), - & vlor2(k,i,j),vlor3(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:' - do i=1,ntortyp - do j=1,ntortyp + write (iout,'(/a/)') 'Torsional constants:' + do i=1,ntortyp + 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) - write (iout,'(3(1pe15.5))') + 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 enddo @@ -642,15 +662,19 @@ c write (iout,*) 'ntortyp',ntortyp C C 6/23/01 Read parameters for double torsionals C - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp +C do i=1,ntortyp +C do j=1,ntortyp +C 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)',end=114,err=114) t1,t2,t3 -c write (iout,*) "OK onelett", -c & i,j,k,t1,t2,t3 + write (iout,*) "OK onelett", + & i,j,k,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 #ifdef MPI @@ -658,50 +682,75 @@ c & i,j,k,t1,t2,t3 #endif stop "Error in double torsional parameter file" endif - read (itordp,*,end=114,err=114) ntermd_1(i,j,k), - & ntermd_2(i,j,k) - read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) ((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,*,end=114,err=114) 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,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114)(v1s(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114)(v1c(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114)(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,*,end=114,err=114) ((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,*) write (iout,*) 'Constants for double torsionals' 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) - 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) + do l=1,ntermd_1(i,j,k,iblock) + write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l, + & 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), + & v1s(1,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,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k),m=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,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,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k),m=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,iblock),m=1,ntermd_2(i,j,k,iblock)), + & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) enddo @@ -716,12 +765,13 @@ CCC C read (isccor,*,end=1113,err=1113) nsccortyp #ifdef SCCORPDB + write (iout,*) "Tu wchodze" read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) do i=-ntyp,-1 isccortyp(i)=-isccortyp(-i) enddo iscprol=isccortyp(20) -c write (iout,*) 'ntortyp',ntortyp +C write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites do l=1,maxinter @@ -729,6 +779,7 @@ cc maxinter is maximum interaction sites do j=1,nsccortyp read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), & nlor_sccor(i,j) + print *,i,j,l v0ijsccor=0.0d0 v0ijsccor1=0.0d0 v0ijsccor2=0.0d0 @@ -738,8 +789,9 @@ cc maxinter is maximum interaction sites 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,*,end=119,err=119) kk,v1sccor(k,l,i,j) + read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) +c write(iout,*) "k=",kk if (j.eq.iscprol) then if (i.eq.isccortyp(10)) then v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) @@ -772,8 +824,8 @@ cc maxinter is maximum interaction sites endif endif endif - read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) - & ,v2sccor(k,l,i,j) +C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) +C & ,v2sccor(k,l,i,j) v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) @@ -795,6 +847,7 @@ cc maxinter is maximum interaction sites enddo close (isccor) #else + write(iout,*) "a tu nie wchodze" read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) c write (iout,*) 'ntortyp',ntortyp maxinter=3 @@ -866,8 +919,8 @@ 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) =-b(3) +C B1tilde(2,-i) =b(5) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2)