X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=e96dfc3574236bc324dbef1e5227620bd2032000;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=438f544935800998d7e26ca758834ae37d5d0d79;hpb=88af2feafd40050318384e0a14aac77a4f9fffa4;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 438f544..e96dfc3 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -101,6 +101,8 @@ c enddo endif C reading lipid parameters + write (iout,*) "iliptranpar",iliptranpar + call flush(iout) read(iliptranpar,*) pepliptran do i=1,ntyp read(iliptranpar,*) liptranene(i) @@ -219,6 +221,8 @@ C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble + write (iout,*) "ithep",ithep + call flush(iout) nntheterm=max0(ntheterm,ntheterm2,ntheterm3) read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) do i=-ntyp1,-1 @@ -361,11 +365,12 @@ C Control printout of the coefficients of virtual-bond-angle potentials C if (lprint) then write (iout,'(//a)') 'Parameter of virtual-bond-angle potential' - do i=1,nthetyp+1 - do j=1,nthetyp+1 - do k=1,nthetyp+1 + do iblock=1,2 + do i=0,nthetyp + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp write (iout,'(//4a)') - & 'Type ',onelett(i),onelett(j),onelett(k) + & 'Type ',toronelet(i),toronelet(j),toronelet(k) write (iout,'(//a,10x,a)') " l","a[l]" write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock) write (iout,'(i2,1pe15.5)') @@ -394,6 +399,7 @@ C enddo enddo enddo + enddo enddo call flush(iout) endif @@ -661,8 +667,9 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) close (itorp) if (lprint) then write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp + do iblock=1,2 + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' do k=1,nterm(i,j,iblock) @@ -676,6 +683,7 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo enddo enddo + enddo endif C @@ -776,42 +784,79 @@ C Martix of D parameters for two dimesional fourier series endif #endif C read Czybyshev torsional parameters - read (itorkcc,*,end=121,err=121) nkcctyp - read (itorkcc,*,end=121,err=121) (itortyp_kcc(i),i=1,ntyp) - do i=-ntyp,-1 + read (itorkcc,*,end=121,err=121) nkcctyp + read (itorkcc,*,end=121,err=121) (itortyp_kcc(i),i=1,ntyp) + do i=-ntyp,-1 itortyp_kcc(i)=-itortyp_kcc(-i) - enddo - do i=1,nkcctyp - do j=1,nkcctyp + enddo + do i=0,nkcctyp + do j=0,nkcctyp C first we read the cos and sin gamma parameters read (itorkcc,*,end=121,err=121) & nterm_kcc(j,i),nterm_kcc_Tb(j,i) C read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i) - do k=1,nterm_kcc(j,i) - do l=1,nterm_kcc_Tb(j,i) - read (itorkcc,*,end=121,err=121) - & v1_chyb(l,k,j,i) - enddo - do l=1,nterm_kcc_Tb(j,i) - read (itorkcc,*,end=121,err=121) - & v2_chyb(l,k,j,i) - enddo - read (itorkcc,*,end=121,err=121) - & v1_kcc(k,j,i) - read (itorkcc,*,end=121,err=121) - & v2_kcc(k,j,i) - enddo + do k=1,nterm_kcc(j,i) + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) v11_chyb(l,k,j,i) + enddo + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) v21_chyb(l,k,j,i) + enddo + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) v12_chyb(l,k,j,i) + enddo + do l=1,nterm_kcc_Tb(j,i) + read (itorkcc,*,end=121,err=121) v22_chyb(l,k,j,i) + enddo + read (itorkcc,*,end=121,err=121) v1_kcc(k,j,i) + read (itorkcc,*,end=121,err=121) v2_kcc(k,j,i) + enddo + enddo + enddo + if (lprint) then +c Print valence-torsional parameters + write (iout,'(a)') + & "Parameters of the valence-torsional potentials" + do i=0,nkcctyp + do j=0,nkcctyp + write (iout,'(3a)') "Type ",toronelet(i),toronelet(j) + write (iout,'(2a20,a15)') "v_kcc","v1_chyb","v2_chyb" + do k=1,nterm_kcc(j,i) + write (iout,'(i5,f15.10,i5,2f15.10)') + & k,v1_kcc(k,j,i),1,v11_chyb(1,k,j,i),v21_chyb(1,k,j,i) + do l=2,nterm_kcc_Tb(j,i) + write (iout,'(20x,i5,2f15.10)') + & l,v11_chyb(l,k,j,i),v21_chyb(l,k,j,i) enddo - enddo + write (iout,'(i5,f15.10,i5,2f15.10)') + & k,v2_kcc(k,j,i),1,v12_chyb(1,k,j,i),v22_chyb(1,k,j,i) + do l=2,nterm_kcc_Tb(j,i) + write (iout,'(20x,i5,2f15.10)') + & l,v12_chyb(l,k,j,i),v22_chyb(l,k,j,i) + enddo + write (iout,'(a)') + enddo + enddo + enddo + endif C here will be the apropriate recalibrating for D-aminoacid C read (ithetkcc,*,end=121,err=121) nkcctyp - do i=1,nkcctyp + do i=0,nkcctyp read (ithetkcc,*,end=121,err=121) nbend_kcc_Tb(i) - do j=1,nbend_kcc_Tb(i) - read (ithetkcc,*,end=121,err=121) - & v1bend_chyb(j,i) - enddo + do j=1,nbend_kcc_Tb(i) + read (ithetkcc,*,end=121,err=121) v1bend_chyb(j,i) + enddo + enddo + if (lprint) then + write (iout,'(a)') + & "Parameters of the valence-only potentials" + do i=0,nkcctyp + write (iout,'(2a)') "Type ",toronelet(i) + do k=1,nbend_kcc_Tb(i) + write(iout,'(i5,f15.10)') k,v1bend_chyb(k,i) enddo + enddo + endif C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC @@ -919,7 +964,7 @@ cc maxinter is maximum interaction sites v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) enddo - v0sccor(i,j,iblock)=v0ijsccor + v0sccor(l,i,j)=v0ijsccor enddo enddo enddo @@ -928,6 +973,7 @@ cc maxinter is maximum interaction sites #endif if (lprint) then write (iout,'(/a/)') 'Torsional constants:' + do l=1,maxinter do i=1,nsccortyp do j=1,nsccortyp write (iout,*) 'ityp',i,' jtyp',j @@ -942,6 +988,7 @@ cc maxinter is maximum interaction sites enddo enddo enddo + enddo endif C @@ -953,7 +1000,29 @@ C write (iout,*) "Coefficients of the cumulants" endif read (ifourier,*) nloctyp - +#ifdef NEWCORR + read (ifourier,*,end=115,err=115) (itype2loc(i),i=1,ntyp) + read (ifourier,*,end=115,err=115) (iloctyp(i),i=0,nloctyp-1) + itype2loc(ntyp1)=nloctyp + iloctyp(nloctyp)=ntyp1 +#else + do i=1,ntyp1 + itype2loc(i)=itortyp(i) + enddo + iloctyp(0)=10 + iloctyp(1)=9 + iloctyp(2)=20 + iloctyp(3)=ntyp1 +#endif + do i=1,ntyp1 + itype2loc(-i)=-itype2loc(i) + enddo + do i=1,nloctyp + iloctyp(-i)=-iloctyp(i) + enddo + write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1) + write (iout,*) "nloctyp",nloctyp, + & " iloctyp",(iloctyp(i),i=0,nloctyp) do i=0,nloctyp-1 read (ifourier,*,end=115,err=115) read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13) @@ -984,14 +1053,14 @@ c B2(1,i) = b(2) c B2(2,i) = b(4) c B2(1,-i) =b(2) c B2(2,-i) =-b(4) - B1tilde(1,i) = b(3,i) - B1tilde(2,i) =-b(5,i) +cc B1tilde(1,i) = b(3,i) +cc B1tilde(2,i) =-b(5,i) C B1tilde(1,-i) =-b(3,i) C B1tilde(2,-i) =b(5,i) - b1tilde(1,i)=0.0d0 - b1tilde(2,i)=0.0d0 - B2(1,i) = b(2,i) - B2(2,i) = b(4,i) +cc b1tilde(1,i)=0.0d0 +cc b1tilde(2,i)=0.0d0 +cc B2(1,i) = b(2,i) +cc B2(2,i) = b(4,i) C B2(1,-i) =b(2,i) C B2(2,-i) =-b(4,i)