X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=80417db56ff94c231fe08a307c0bf0baf0ac7ab7;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=b3f26b3a301995a8b9359529a22d14902d175b30;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index b3f26b3..80417db 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -26,11 +26,15 @@ C include 'COMMON.SBRIDGE' include 'COMMON.MD' include 'COMMON.SETUP' + include 'COMMON.CONTROL' + include 'COMMON.SHIELD' 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,LaTeX dimension blower(3,3,maxlob) - dimension b(13) + character*3 string +C dimension b(13) character*3 lancuch,ucase C C For printing parameters after they are read set the following in the UNRES @@ -55,10 +59,10 @@ C Assign virtual-bond length vblinv2=vblinv*vblinv c c Read the virtual-bond parameters, masses, and moments of inertia -c and Stokes' radii of the peptide group and side chains +c and Stokes radii of the peptide group and side chains c #ifdef CRYST_BOND - read (ibond,*) vbldp0,akp,mp,ip,pstok + read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok do i=1,ntyp nbondterm(i)=1 read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i) @@ -70,7 +74,7 @@ c endif enddo #else - read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok + read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok do i=1,ntyp read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), & j=1,nbondterm(i)),msc(i),isc(i),restok(i) @@ -96,19 +100,64 @@ c enddo enddo endif +C reading lipid parameters + if (lprint) then + write (iout,*) "iliptranpar",iliptranpar + call flush(iout) + endif + read(iliptranpar,*) pepliptran + do i=1,ntyp + read(iliptranpar,*) liptranene(i) + enddo + close(iliptranpar) #ifdef CRYST_THETA C 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,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) + read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 + read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep,*,err=111,end=111) 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 if (.not.LaTeX) then @@ -119,7 +168,7 @@ C & ' B1 ',' B2 ' do i=1,ntyp write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i, - & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -146,7 +195,8 @@ C & ' 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):', @@ -167,54 +217,76 @@ C endif endif #else + IF (tor_mode.eq.0) THEN C C Read the parameters of Utheta determined from ab initio surfaces 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=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 + 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)',end=111,err=111) res1,res2,res3 - read (ithep,*,end=111,err=111) aa0thet(i,j,k) - read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm) + enddo + enddo +c VAR:iblock means terminally blocking group 1=non-proline 2=proline + do iblock=1,2 +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 + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp + read (ithep,'(6a)',end=111,err=111) res1 + read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock) +c VAR: aa0thet is variable describing the average value of Foureir +c VAR: expansion series +c VAR: aathet is foureir expansion in theta/2 angle for full formula +c VAR: look at the fitting equation in Kozlowska et al., J. Phys.: +Condens. Matter 19 (2007) 285203 and Sieradzan et al., unpublished + read (ithep,*,end=111,err=111) + &(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*,end=111,err=111) - & ((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,*,end=111,err=111) - & (((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 @@ -222,42 +294,97 @@ C C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. -C +C IF YOU WANT VALENCE POTENTIALS FOR DUMMY ATOM UNCOMENT BELOW (NOT +C RECOMENTDED AFTER VERSION 3.3) +c do i=1,nthetyp +c do j=1,nthetyp +c do l=1,ntheterm +c aathet(l,i,j,nthetyp+1,iblock)=aathet(l,i,j,1,iblock) +c aathet(l,nthetyp+1,i,j,iblock)=aathet(l,1,i,j,iblock) +c enddo +c aa0thet(i,j,nthetyp+1,iblock)=aa0thet(i,j,1,iblock) +c aa0thet(nthetyp+1,i,j,iblock)=aa0thet(1,i,j,iblock) +c enddo +c do l=1,ntheterm +c aathet(l,nthetyp+1,i,nthetyp+1,iblock)=aathet(l,1,i,1,iblock) +c enddo +c aa0thet(nthetyp+1,i,nthetyp+1,iblock)=aa0thet(1,i,1,iblock) +c enddo +c enddo +C AND COMMENT THE LOOPS BELOW 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 TILL HERE +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 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) + 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 @@ -266,16 +393,90 @@ 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 enddo enddo + enddo enddo call flush(iout) endif + + ELSE + +C here will be the apropriate recalibrating for D-aminoacid + read (ithep,*,end=121,err=121) nthetyp + do i=-nthetyp+1,nthetyp-1 + read (ithep,*,end=121,err=121) nbend_kcc_Tb(i) + do j=0,nbend_kcc_Tb(i) + read (ithep,*,end=121,err=121) ijunk,v1bend_chyb(j,i) + enddo + enddo + if (lprint) then + write (iout,'(a)') + & "Parameters of the valence-only potentials" + do i=-nthetyp+1,nthetyp-1 + write (iout,'(2a)') "Type ",toronelet(i) + do k=0,nbend_kcc_Tb(i) + write(iout,'(i5,f15.5)') k,v1bend_chyb(k,i) + enddo + enddo + endif + + ENDIF ! TOR_MODE + +c write (2,*) "Start reading THETA_PDB",ithep_pdb + do i=1,ntyp +c write (2,*) 'i=',i + read (ithep_pdb,*,err=111,end=111) + & a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) + read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3) + read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep_pdb,*,err=111,end=111) 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 +c write (2,*) "End reading THETA_PDB" + close (ithep_pdb) #endif close(ithep) #ifdef CRYST_SC @@ -301,10 +502,17 @@ C bsc(1,i)=0.0D0 read(irotam,*,end=112,err=112)(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,*,end=112,err=112) bsc(j,i) read (irotam,*,end=112,err=112) (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) +C BSC is amplitude of Gaussian enddo do j=1,nlob(i) do k=1,3 @@ -315,6 +523,14 @@ 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 @@ -363,8 +579,441 @@ C enddo endif enddo +C +C Read the parameters of the probability distribution/energy expression +C of the side chains. +C + write (2,*) "Start reading ROTAM_PDB" + do i=1,ntyp + read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i) + if (i.eq.10) then + dsc_inv(i)=0.0D0 + else + dsc_inv(i)=1.0D0/dsc(i) + endif + if (i.ne.10) then + do j=1,nlob(i) + do k=1,3 + do l=1,3 + blower(l,k,j)=0.0D0 + enddo + enddo + enddo + bsc(1,i)=0.0D0 + read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3), + & ((blower(k,l,1),l=1,k),k=1,3) + do j=2,nlob(i) + read (irotam_pdb,*,end=112,err=112) bsc(j,i) + read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3), + & ((blower(k,l,j),l=1,k),k=1,3) + enddo + do j=1,nlob(i) + do k=1,3 + do l=1,k + akl=0.0D0 + do m=1,3 + akl=akl+blower(k,m,j)*blower(l,m,j) + enddo + gaussc(k,l,j,i)=akl + gaussc(l,k,j,i)=akl + enddo + enddo + enddo + endif + enddo + close (irotam_pdb) + write (2,*) "End reading ROTAM_PDB" #endif close(irotam) +C +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 + SPLIT_FOURIERTOR = nloctyp.lt.0 + nloctyp = iabs(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 + do i=1,ntyp1 + itype2loc(-i)=-itype2loc(i) + enddo +#else + iloctyp(0)=10 + iloctyp(1)=9 + iloctyp(2)=20 + iloctyp(3)=ntyp1 +#endif + do i=1,nloctyp + iloctyp(-i)=-iloctyp(i) + enddo +c write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1) +c write (iout,*) "nloctyp",nloctyp, +c & " iloctyp",(iloctyp(i),i=0,nloctyp) +#ifdef NEWCORR + do i=0,nloctyp-1 +c write (iout,*) "NEWCORR",i + read (ifourier,*,end=115,err=115) + do ii=1,3 + do j=1,2 + read (ifourier,*,end=115,err=115) bnew1(ii,j,i) + enddo + enddo +c write (iout,*) "NEWCORR BNEW1" +c write (iout,*) ((bnew1(ii,j,i),ii=1,3),j=1,2) + do ii=1,3 + do j=1,2 + read (ifourier,*,end=115,err=115) bnew2(ii,j,i) + enddo + enddo +c write (iout,*) "NEWCORR BNEW2" +c write (iout,*) ((bnew2(ii,j,i),ii=1,3),j=1,2) + do kk=1,3 + read (ifourier,*,end=115,err=115) ccnew(kk,1,i) + read (ifourier,*,end=115,err=115) ccnew(kk,2,i) + enddo +c write (iout,*) "NEWCORR CCNEW" +c write (iout,*) ((ccnew(ii,j,i),ii=1,3),j=1,2) + do kk=1,3 + read (ifourier,*,end=115,err=115) ddnew(kk,1,i) + read (ifourier,*,end=115,err=115) ddnew(kk,2,i) + enddo +c write (iout,*) "NEWCORR DDNEW" +c write (iout,*) ((ddnew(ii,j,i),ii=1,3),j=1,2) + do ii=1,2 + do jj=1,2 + do kk=1,2 + read (ifourier,*,end=115,err=115) eenew(ii,jj,kk,i) + enddo + enddo + enddo +c write (iout,*) "NEWCORR EENEW1" +c write(iout,*)(((eenew(ii,jj,kk,i),kk=1,2),jj=1,2),ii=1,2) + do ii=1,3 + read (ifourier,*,end=115,err=115) e0new(ii,i) + enddo +c write (iout,*) (e0new(ii,i),ii=1,3) + enddo +c write (iout,*) "NEWCORR EENEW" + do i=0,nloctyp-1 + do ii=1,3 + ccnew(ii,1,i)=ccnew(ii,1,i)/2 + ccnew(ii,2,i)=ccnew(ii,2,i)/2 + ddnew(ii,1,i)=ddnew(ii,1,i)/2 + ddnew(ii,2,i)=ddnew(ii,2,i)/2 + enddo + enddo + do i=1,nloctyp-1 + do ii=1,3 + bnew1(ii,1,-i)= bnew1(ii,1,i) + bnew1(ii,2,-i)=-bnew1(ii,2,i) + bnew2(ii,1,-i)= bnew2(ii,1,i) + bnew2(ii,2,-i)=-bnew2(ii,2,i) + enddo + do ii=1,3 +c ccnew(ii,1,i)=ccnew(ii,1,i)/2 +c ccnew(ii,2,i)=ccnew(ii,2,i)/2 +c ddnew(ii,1,i)=ddnew(ii,1,i)/2 +c ddnew(ii,2,i)=ddnew(ii,2,i)/2 + ccnew(ii,1,-i)=ccnew(ii,1,i) + ccnew(ii,2,-i)=-ccnew(ii,2,i) + ddnew(ii,1,-i)=ddnew(ii,1,i) + ddnew(ii,2,-i)=-ddnew(ii,2,i) + enddo + e0new(1,-i)= e0new(1,i) + e0new(2,-i)=-e0new(2,i) + e0new(3,-i)=-e0new(3,i) + do kk=1,2 + eenew(kk,1,1,-i)= eenew(kk,1,1,i) + eenew(kk,1,2,-i)=-eenew(kk,1,2,i) + eenew(kk,2,1,-i)=-eenew(kk,2,1,i) + eenew(kk,2,2,-i)= eenew(kk,2,2,i) + enddo + enddo + if (lprint) then + write (iout,'(a)') "Coefficients of the multibody terms" + do i=-nloctyp+1,nloctyp-1 + write (iout,*) "Type: ",onelet(iloctyp(i)) + write (iout,*) "Coefficients of the expansion of B1" + do j=1,2 + write (iout,'(3hB1(,i1,1h),3f10.5)') j,(bnew1(k,j,i),k=1,3) + enddo + write (iout,*) "Coefficients of the expansion of B2" + do j=1,2 + write (iout,'(3hB2(,i1,1h),3f10.5)') j,(bnew2(k,j,i),k=1,3) + enddo + write (iout,*) "Coefficients of the expansion of C" + write (iout,'(3hC11,3f10.5)') (ccnew(j,1,i),j=1,3) + write (iout,'(3hC12,3f10.5)') (ccnew(j,2,i),j=1,3) + write (iout,*) "Coefficients of the expansion of D" + write (iout,'(3hD11,3f10.5)') (ddnew(j,1,i),j=1,3) + write (iout,'(3hD12,3f10.5)') (ddnew(j,2,i),j=1,3) + write (iout,*) "Coefficients of the expansion of E" + write (iout,'(2hE0,3f10.5)') (e0new(j,i),j=1,3) + do j=1,2 + do k=1,2 + write (iout,'(1hE,2i1,2f10.5)') j,k,(eenew(l,j,k,i),l=1,2) + enddo + enddo + enddo + endif + IF (SPLIT_FOURIERTOR) THEN + do i=0,nloctyp-1 +c write (iout,*) "NEWCORR TOR",i + read (ifourier,*,end=115,err=115) + do ii=1,3 + do j=1,2 + read (ifourier,*,end=115,err=115) bnew1tor(ii,j,i) + enddo + enddo +c write (iout,*) "NEWCORR BNEW1 TOR" +c write (iout,*) ((bnew1tor(ii,j,i),ii=1,3),j=1,2) + do ii=1,3 + do j=1,2 + read (ifourier,*,end=115,err=115) bnew2tor(ii,j,i) + enddo + enddo +c write (iout,*) "NEWCORR BNEW2 TOR" +c write (iout,*) ((bnew2tor(ii,j,i),ii=1,3),j=1,2) + do kk=1,3 + read (ifourier,*,end=115,err=115) ccnewtor(kk,1,i) + read (ifourier,*,end=115,err=115) ccnewtor(kk,2,i) + enddo +c write (iout,*) "NEWCORR CCNEW TOR" +c write (iout,*) ((ccnew(ii,j,i),ii=1,3),j=1,2) + do kk=1,3 + read (ifourier,*,end=115,err=115) ddnewtor(kk,1,i) + read (ifourier,*,end=115,err=115) ddnewtor(kk,2,i) + enddo +c write (iout,*) "NEWCORR DDNEW TOR" +c write (iout,*) ((ddnewtor(ii,j,i),ii=1,3),j=1,2) + do ii=1,2 + do jj=1,2 + do kk=1,2 + read (ifourier,*,end=115,err=115) eenewtor(ii,jj,kk,i) + enddo + enddo + enddo +c write (iout,*) "NEWCORR EENEW1 TOR" +c write(iout,*)(((eenewtor(ii,jj,kk,i),kk=1,2),jj=1,2),ii=1,2) + do ii=1,3 + read (ifourier,*,end=115,err=115) e0newtor(ii,i) + enddo +c write (iout,*) (e0newtor(ii,i),ii=1,3) + enddo +c write (iout,*) "NEWCORR EENEW TOR" + do i=0,nloctyp-1 + do ii=1,3 + ccnewtor(ii,1,i)=ccnewtor(ii,1,i)/2 + ccnewtor(ii,2,i)=ccnewtor(ii,2,i)/2 + ddnewtor(ii,1,i)=ddnewtor(ii,1,i)/2 + ddnewtor(ii,2,i)=ddnewtor(ii,2,i)/2 + enddo + enddo + do i=1,nloctyp-1 + do ii=1,3 + bnew1tor(ii,1,-i)= bnew1tor(ii,1,i) + bnew1tor(ii,2,-i)=-bnew1tor(ii,2,i) + bnew2tor(ii,1,-i)= bnew2tor(ii,1,i) + bnew2tor(ii,2,-i)=-bnew2tor(ii,2,i) + enddo + do ii=1,3 + ccnewtor(ii,1,-i)=ccnewtor(ii,1,i) + ccnewtor(ii,2,-i)=-ccnewtor(ii,2,i) + ddnewtor(ii,1,-i)=ddnewtor(ii,1,i) + ddnewtor(ii,2,-i)=-ddnewtor(ii,2,i) + enddo + e0newtor(1,-i)= e0newtor(1,i) + e0newtor(2,-i)=-e0newtor(2,i) + e0newtor(3,-i)=-e0newtor(3,i) + do kk=1,2 + eenewtor(kk,1,1,-i)= eenewtor(kk,1,1,i) + eenewtor(kk,1,2,-i)=-eenewtor(kk,1,2,i) + eenewtor(kk,2,1,-i)=-eenewtor(kk,2,1,i) + eenewtor(kk,2,2,-i)= eenewtor(kk,2,2,i) + enddo + enddo + if (lprint) then + write (iout,'(a)') + & "Single-body coefficients of the torsional potentials" + do i=-nloctyp+1,nloctyp-1 + write (iout,*) "Type: ",onelet(iloctyp(i)) + write (iout,*) "Coefficients of the expansion of B1tor" + do j=1,2 + write (iout,'(3hB1(,i1,1h),3f10.5)') + & j,(bnew1tor(k,j,i),k=1,3) + enddo + write (iout,*) "Coefficients of the expansion of B2tor" + do j=1,2 + write (iout,'(3hB2(,i1,1h),3f10.5)') + & j,(bnew2tor(k,j,i),k=1,3) + enddo + write (iout,*) "Coefficients of the expansion of Ctor" + write (iout,'(3hC11,3f10.5)') (ccnewtor(j,1,i),j=1,3) + write (iout,'(3hC12,3f10.5)') (ccnewtor(j,2,i),j=1,3) + write (iout,*) "Coefficients of the expansion of Dtor" + write (iout,'(3hD11,3f10.5)') (ddnewtor(j,1,i),j=1,3) + write (iout,'(3hD12,3f10.5)') (ddnewtor(j,2,i),j=1,3) + write (iout,*) "Coefficients of the expansion of Etor" + write (iout,'(2hE0,3f10.5)') (e0newtor(j,i),j=1,3) + do j=1,2 + do k=1,2 + write (iout,'(1hE,2i1,2f10.5)') + & j,k,(eenewtor(l,j,k,i),l=1,2) + enddo + enddo + enddo + endif + ELSE + do i=-nloctyp+1,nloctyp-1 + do ii=1,3 + do j=1,2 + bnew1tor(ii,j,i)=bnew1(ii,j,i) + enddo + enddo + do ii=1,3 + do j=1,2 + bnew2tor(ii,j,i)=bnew2(ii,j,i) + enddo + enddo + do ii=1,3 + ccnewtor(ii,1,i)=ccnew(ii,1,i) + ccnewtor(ii,2,i)=ccnew(ii,2,i) + ddnewtor(ii,1,i)=ddnew(ii,1,i) + ddnewtor(ii,2,i)=ddnew(ii,2,i) + enddo + enddo + ENDIF !SPLIT_FOURIER_TOR +#else + if (lprint) + & write (iout,*) "Coefficients of the expansion of Eloc(l1,l2)" + do i=0,nloctyp-1 + read (ifourier,*,end=115,err=115) + read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13) + if (lprint) then + write (iout,*) 'Type ',onelet(iloctyp(i)) + write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13) + endif + if (i.gt.0) then + b(2,-i)= b(2,i) + b(3,-i)= b(3,i) + b(4,-i)=-b(4,i) + b(5,-i)=-b(5,i) + endif +c B1(1,i) = b(3) +c B1(2,i) = b(5) +c B1(1,-i) = b(3) +c B1(2,-i) = -b(5) +c b1(1,i)=0.0d0 +c b1(2,i)=0.0d0 +c B1tilde(1,i) = b(3) +c 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 +c B2(1,i) = b(2) +c B2(2,i) = b(4) +c B2(1,-i) =b(2) +c B2(2,-i) =-b(4) +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) +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) + +c b2(1,i)=0.0d0 +c b2(2,i)=0.0d0 + CCold(1,1,i)= b(7,i) + CCold(2,2,i)=-b(7,i) + CCold(2,1,i)= b(9,i) + CCold(1,2,i)= b(9,i) + CCold(1,1,-i)= b(7,i) + CCold(2,2,-i)=-b(7,i) + CCold(2,1,-i)=-b(9,i) + CCold(1,2,-i)=-b(9,i) +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 +c Ctilde(1,1,i)= CCold(1,1,i) +c Ctilde(1,2,i)= CCold(1,2,i) +c Ctilde(2,1,i)=-CCold(2,1,i) +c Ctilde(2,2,i)=-CCold(2,2,i) + +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 + DDold(1,1,i)= b(6,i) + DDold(2,2,i)=-b(6,i) + DDold(2,1,i)= b(8,i) + DDold(1,2,i)= b(8,i) + DDold(1,1,-i)= b(6,i) + DDold(2,2,-i)=-b(6,i) + DDold(2,1,-i)=-b(8,i) + DDold(1,2,-i)=-b(8,i) +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 +c Dtilde(1,1,i)= DD(1,1,i) +c Dtilde(1,2,i)= DD(1,2,i) +c Dtilde(2,1,i)=-DD(2,1,i) +c Dtilde(2,2,i)=-DD(2,2,i) + +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 + EEold(1,1,i)= b(10,i)+b(11,i) + EEold(2,2,i)=-b(10,i)+b(11,i) + EEold(2,1,i)= b(12,i)-b(13,i) + EEold(1,2,i)= b(12,i)+b(13,i) + EEold(1,1,-i)= b(10,i)+b(11,i) + EEold(2,2,-i)=-b(10,i)+b(11,i) + EEold(2,1,-i)=-b(12,i)+b(13,i) + EEold(1,2,-i)=-b(12,i)-b(13,i) + write(iout,*) "TU DOCHODZE" + print *,"JESTEM" +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 + write (iout,*) + write (iout,*) + &"Coefficients of the cumulants (independent of valence angles)" + do i=-nloctyp+1,nloctyp-1 + write (iout,*) 'Type ',onelet(iloctyp(i)) + write (iout,*) 'B1' + write(iout,'(2f10.5)') B(3,i),B(5,i) + write (iout,*) 'B2' + write(iout,'(2f10.5)') B(2,i),B(4,i) + write (iout,*) 'CC' + do j=1,2 + write (iout,'(2f10.5)') CCold(j,1,i),CCold(j,2,i) + enddo + write(iout,*) 'DD' + do j=1,2 + write (iout,'(2f10.5)') DDold(j,1,i),DDold(j,2,i) + enddo + write(iout,*) 'EE' + do j=1,2 + write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i) + enddo + enddo + endif +#endif #ifdef CRYST_TOR C @@ -395,54 +1044,86 @@ C C C Read torsional parameters C + IF (TOR_MODE.eq.0) THEN + 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 i=1,ntyp1 + itype2loc(i)=itortyp(i) + enddo + do i=1,ntyp1 + itype2loc(-i)=-itype2loc(i) + enddo + itortyp(ntyp1)=ntortyp + 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/)') 'Parameters of the SCCOR potentials:' + 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) - 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 enddo + enddo endif + 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)',end=114,err=114) t1,t2,t3 - if (t1.ne.onelett(i) .or. t2.ne.onelett(j) - & .or. t3.ne.onelett(k)) then +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 + + if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) + & .or. t3.ne.toronelet(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 #ifdef MPI @@ -450,173 +1131,319 @@ C #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 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) - 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 enddo enddo + enddo endif + + ELSE IF (TOR_MODE.eq.1) THEN + +C read valence-torsional parameters + read (itorp,*,end=121,err=121) ntortyp + nkcctyp=ntortyp + write (iout,*) "Valence-torsional parameters read in ntortyp", + & ntortyp + read (itorp,*,end=121,err=121) (itortyp(i),i=1,ntyp) + write (iout,*) "itortyp_kcc",(itortyp(i),i=1,ntyp) +#ifndef NEWCORR + do i=1,ntyp1 + itype2loc(i)=itortyp(i) + enddo #endif -C -C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local -C correlation energies. -C - read (isccor,*,end=119,err=119) nterm_sccor - do i=1,20 - do j=1,20 - read (isccor,'(a)') - do k=1,nterm_sccor - read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j), - & v2sccor(k,i,j) + do i=-ntyp,-1 + itortyp(i)=-itortyp(-i) + enddo + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 +C first we read the cos and sin gamma parameters + read (itorp,'(13x,a)',end=121,err=121) string + write (iout,*) i,j,string + read (itorp,*,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) + do ll=1,nterm_kcc_Tb(j,i) + read (itorp,*,end=121,err=121) ii,jj,kk, + & v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i) + enddo + enddo enddo enddo enddo - close (isccor) - if (lprint) then - write (iout,'(/a/)') 'Torsional constants of SCCORR:' - do i=1,20 - do j=1,20 - write (iout,*) 'ityp',i,' jtyp',j - do k=1,nterm_sccor - write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j) + ELSE +#ifdef NEWCORR +c AL 4/8/16: Calculate coefficients from one-body parameters + ntortyp=nloctyp + do i=-ntyp1,ntyp1 + itortyp(i)=itype2loc(i) + enddo + write (iout,*) + &"Val-tor parameters calculated from cumulant coefficients ntortyp" + & ,ntortyp + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + nterm_kcc(j,i)=2 + nterm_kcc_Tb(j,i)=3 + do k=1,nterm_kcc_Tb(j,i) + do l=1,nterm_kcc_Tb(j,i) + v1_kcc(k,l,1,i,j)=bnew1tor(k,1,i)*bnew2tor(l,1,j) + & +bnew1tor(k,2,i)*bnew2tor(l,2,j) + v2_kcc(k,l,1,i,j)=bnew1tor(k,1,i)*bnew2tor(l,2,j) + & +bnew1tor(k,2,i)*bnew2tor(l,1,j) enddo enddo + do k=1,nterm_kcc_Tb(j,i) + do l=1,nterm_kcc_Tb(j,i) +#ifdef CORRCD + v1_kcc(k,l,2,i,j)=-(ccnewtor(k,1,i)*ddnewtor(l,1,j) + & -ccnewtor(k,2,i)*ddnewtor(l,2,j)) + v2_kcc(k,l,2,i,j)=-(ccnewtor(k,2,i)*ddnewtor(l,1,j) + & +ccnewtor(k,1,i)*ddnewtor(l,2,j)) +#else + v1_kcc(k,l,2,i,j)=-0.25*(ccnewtor(k,1,i)*ddnewtor(l,1,j) + & -ccnewtor(k,2,i)*ddnewtor(l,2,j)) + v2_kcc(k,l,2,i,j)=-0.25*(ccnewtor(k,2,i)*ddnewtor(l,1,j) + & +ccnewtor(k,1,i)*ddnewtor(l,2,j)) +#endif + enddo + enddo +c f(theta,gamma)=-(b21(theta)*b11(theta)+b12(theta)*b22(theta))*cos(gamma)-(b22(theta)*b11(theta)+b21(theta)*b12(theta))*sin(gamma)+(c11(theta)*d11(theta)-c12(theta)*d12(theta))*cos(2*gamma)+(c12(theta)*d11(theta)+c11(theta)*d12(theta))*sin(2*gamma) + enddo + enddo +#else + write (iout,*) "TOR_MODE>1 only with NEWCORR" + stop +#endif + ENDIF ! TOR_MODE + + if (tor_mode.gt.0 .and. lprint) then +c Print valence-torsional parameters + write (iout,'(a)') + & "Parameters of the valence-torsional potentials" + do i=-ntortyp+1,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + write (iout,'(3a)') "Type ",toronelet(i),toronelet(j) + write (iout,'(3a5,2a15)') "itor","ival","jval","v_kcc","v2_kcc" + do k=1,nterm_kcc(j,i) + do l=1,nterm_kcc_Tb(j,i) + do ll=1,nterm_kcc_Tb(j,i) + write (iout,'(3i5,2f15.4)') + & k,l-1,ll-1,v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i) + enddo + enddo + enddo + enddo enddo endif + +#endif +C Read of Side-chain backbone correlation parameters +C Modified 11 May 2012 by Adasko +CCC C -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 - if (lprint) then - write (iout,*) - write (iout,*) "Coefficients of the cumulants" - endif - read (ifourier,*) nloctyp - do i=1,nloctyp - read (ifourier,*,end=115,err=115) - read (ifourier,*,end=115,err=115) (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) - endif - 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) -c b1tilde(1,i)=0.0d0 -c b1tilde(2,i)=0.0d0 - 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) -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) -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) -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) -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) -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) + read (isccor,*,end=119,err=119) nsccortyp +#ifdef SCCORPDB + read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) + do i=-ntyp,-1 + isccortyp(i)=-isccortyp(-i) enddo - if (lprint) then - do i=1,nloctyp - write (iout,*) 'Type',i - write (iout,*) 'B1' - write(iout,*) B1(1,i),B1(2,i) - write (iout,*) 'B2' - write(iout,*) B2(1,i),B2(2,i) - write (iout,*) 'CC' - do j=1,2 - write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i) - enddo - write(iout,*) 'DD' - do j=1,2 - write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i) + iscprol=isccortyp(20) +c write (iout,*) 'ntortyp',ntortyp + maxinter=3 +cc maxinter is maximum interaction sites + do l=1,maxinter + do i=1,nsccortyp + do j=1,nsccortyp + read (isccor,*,end=119,err=119) + &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,*,end=119,err=119) 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) + read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j), + & vlor2sccor(k,i,j),vlor3sccor(k,i,j) + v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ + &(1+vlor3sccor(k,i,j)**2) + enddo + v0sccor(l,i,j)=v0ijsccor + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 enddo - write(iout,*) 'EE' - do j=1,2 - write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i) + enddo + enddo + close (isccor) +#else + read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) +c write (iout,*) 'ntortyp',ntortyp + maxinter=3 +cc maxinter is maximum interaction sites + do l=1,maxinter + do i=1,nsccortyp + do j=1,nsccortyp + read (isccor,*,end=119,err=119) + & nterm_sccor(i,j),nlor_sccor(i,j) + v0ijsccor=0.0d0 + si=-1.0d0 + + do k=1,nterm_sccor(i,j) + read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j) + & ,v2sccor(k,l,i,j) + v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + si=-si + enddo + do k=1,nlor_sccor(i,j) + read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j), + & vlor2sccor(k,i,j),vlor3sccor(k,i,j) + v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ + &(1+vlor3sccor(k,i,j)**2) + enddo + v0sccor(l,i,j)=v0ijsccor enddo enddo + enddo + close (isccor) + +#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 + write (iout,*) 'Fourier constants' + do k=1,nterm_sccor(i,j) + write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j) + enddo + write (iout,*) 'Lorenz constants' + do k=1,nlor_sccor(i,j) + write (iout,'(3(1pe15.5))') + & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j) + enddo + enddo + enddo + enddo endif + C C Read electrostatic-interaction parameters C @@ -638,8 +1465,10 @@ 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 +c lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) +c lprint=.false. enddo enddo C @@ -660,7 +1489,7 @@ C & ', exponents are ',expon,2*expon goto (10,20,30,30,40) ipot C----------------------- LJ potential --------------------------------- - 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJ potential:' @@ -672,7 +1501,7 @@ C----------------------- LJ potential --------------------------------- endif goto 50 C----------------------- LJK potential -------------------------------- - 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJK potential:' @@ -685,47 +1514,79 @@ C----------------------- LJK potential -------------------------------- endif goto 50 C---------------------- GB or BP potential ----------------------------- - 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp), - & (alp(i),i=1,ntyp) + 30 do i=1,ntyp + read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp) + enddo + read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp) +C now we start reading lipid + do i=1,ntyp + read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp) + if (lprint) write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp) + +C print *,"WARNING!!" +C do j=1,ntyp +C epslip(i,j)=epslip(i,j)+0.05d0 +C enddo + enddo + if (lprint) write(iout,*) epslip(1,1),"OK?" C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then - do i=1,ntyp - chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) + do i=1,ntyp + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) enddo endif if (lprint) then - write (iout,'(/a/)') 'Parameters of the BP potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2', + write (iout,'(/a/)') 'Parameters of the BP potential:' + write (iout,'(a/)') 'The epsilon array:' + call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) + write (iout,'(/a)') 'One-body parameters:' + write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2', & ' chip ',' alph ' - write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i), + write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i), & chip(i),alp(i),i=1,ntyp) endif goto 50 C--------------------- GBV potential ----------------------------------- - 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp), - & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp) +c 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), +c & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp), +c & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp) + 40 do i=1,ntyp + read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp) + enddo + read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(rr0(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp) + do i=1,ntyp + read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp) + if (lprint) write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp) + enddo + do i=1,ntyp + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) + enddo if (lprint) then - write (iout,'(/a/)') 'Parameters of the GBV potential:' - write (iout,'(a/)') 'The epsilon array:' - call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) - write (iout,'(/a)') 'One-body parameters:' - write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ', + write (iout,'(/a/)') 'Parameters of the GBV potential:' + write (iout,'(a/)') 'The epsilon array:' + call printmat(ntyp,ntyp,ntyp,iout,restyp,eps) + write (iout,'(/a)') 'One-body parameters:' + write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ', & 's||/s_|_^2',' chip ',' alph ' - write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i), + write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i), & sigii(i),chip(i),alp(i),i=1,ntyp) endif +C now we start reading lipid 50 continue close (isidep) C----------------------------------------------------------------------- C Calculate the "working" parameters of SC interactions. do i=2,ntyp do j=1,i-1 - eps(i,j)=eps(j,i) + eps(i,j)=eps(j,i) + epslip(i,j)=epslip(j,i) enddo enddo do i=1,ntyp @@ -754,10 +1615,17 @@ C Calculate the "working" parameters of SC interactions. epsij=eps(i,j) sigeps=dsign(1.0D0,epsij) epsij=dabs(epsij) - aa(i,j)=epsij*rrij*rrij - bb(i,j)=-sigeps*epsij*rrij - aa(j,i)=aa(i,j) - bb(j,i)=bb(i,j) + aa_aq(i,j)=epsij*rrij*rrij + bb_aq(i,j)=-sigeps*epsij*rrij + aa_aq(j,i)=aa_aq(i,j) + bb_aq(j,i)=bb_aq(i,j) + epsijlip=epslip(i,j) + sigeps=dsign(1.0D0,epsijlip) + epsijlip=dabs(epsijlip) + aa_lip(i,j)=epsijlip*rrij*rrij + bb_lip(i,j)=-sigeps*epsijlip*rrij + aa_lip(j,i)=aa_lip(i,j) + bb_lip(j,i)=bb_lip(i,j) if (ipot.gt.2) then sigt1sq=sigma0(i)**2 sigt2sq=sigma0(j)**2 @@ -790,16 +1658,36 @@ c augm(i,j)=0.5D0**(2*expon)*aa(i,j) endif if (lprint) then write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') - & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j), + & restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j), & sigma(i,j),r0(i,j),chi(i,j),chi(j,i) endif enddo enddo +#ifdef TUBE + write(iout,*) "tube param" + read(itube,*) epspeptube,sigmapeptube + sigmapeptube=sigmapeptube**6 + sigeps=dsign(1.0D0,epspeptube) + epspeptube=dabs(epspeptube) + pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2 + pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube + write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep + do i=1,ntyp + read(itube,*) epssctube,sigmasctube + sigmasctube=sigmasctube**6 + sigeps=dsign(1.0D0,epssctube) + epssctube=dabs(epssctube) + sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2 + sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube + write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i) + enddo +#endif + #ifdef OLDSCP C C Define the SC-p interaction constants (hard-coded; old style) C - do i=1,20 + do i=1,ntyp C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates C helix formation) c aad(i,1)=0.3D0*4.0D0**12 @@ -834,19 +1722,20 @@ C bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6 enddo - +c lprint=.true. if (lprint) then write (iout,*) "Parameters of SC-p interactions:" - do i=1,20 + do i=1,ntyp write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1), & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2) enddo endif +c lprint=.false. #endif C C Define the constants of the disulfide bridge C - ebr=-5.50D0 +C ebr=-12.00D0 c c Old arbitrary potential - commented out. c @@ -857,13 +1746,13 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G** c energy surface of diethyl disulfide. c A. Liwo and U. Kozlowska, 11/24/03 c - D0CM = 3.78d0 - AKCM = 15.1d0 - AKTH = 11.0d0 - AKCT = 12.0d0 - V1SS =-1.08d0 - V2SS = 7.61d0 - V3SS = 13.7d0 +C D0CM = 3.78d0 +C AKCM = 15.1d0 +C AKTH = 11.0d0 +C AKCT = 12.0d0 +C V1SS =-1.08d0 +C V2SS = 7.61d0 +C V3SS = 13.7d0 c akcm=0.0d0 c akth=0.0d0 c akct=0.0d0 @@ -871,13 +1760,30 @@ c v1ss=0.0d0 c v2ss=0.0d0 c v3ss=0.0d0 - if(me.eq.king) then - write (iout,'(/a)') "Disulfide bridge parameters:" - write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr - write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm - write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct - write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, - & ' v3ss:',v3ss +C if(me.eq.king) then +C write (iout,'(/a)') "Disulfide bridge parameters:" +C write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr +C write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm +C write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct +C write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, +C & ' v3ss:',v3ss +C endif + if (shield_mode.gt.0) then +C VSolvSphere the volume of solving sphere +C rpp(1,1) is the energy r0 for peptide group contact and will be used for it +C there will be no distinction between proline peptide group and normal peptide +C group in case of shielding parameters +c write (iout,*) "rpp(1,1)",rpp(1,1)," pi",pi + VSolvSphere=4.0/3.0*pi*rpp(1,1)**3 + VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3 + write (iout,*) "VSolvSphere",VSolvSphere,"VSolvSphere_div", + & VSolvSphere_div +C long axis of side chain + do i=1,ntyp + long_r_sidechain(i)=vbldsc0(1,i) + short_r_sidechain(i)=sigma0(i) + enddo + buff_shield=1.0d0 endif return 111 write (iout,*) "Error reading bending energy parameters." @@ -893,11 +1799,15 @@ c v3ss=0.0d0 goto 999 116 write (iout,*) "Error reading electrostatic energy parameters." goto 999 + 1161 write (iout,*) "Error reading electrostatic energy parameters.Lip" + goto 999 117 write (iout,*) "Error reading side chain interaction parameters." goto 999 118 write (iout,*) "Error reading SCp interaction parameters." goto 999 119 write (iout,*) "Error reading SCCOR parameters" + go to 999 + 121 write (iout,*) "Error in Czybyshev parameters" 999 continue #ifdef MPI call MPI_Finalize(Ierror) @@ -948,6 +1858,22 @@ c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--' #else call getenv(var,val) #endif - +C set the variables used for shielding effect +C if (shield_mode.gt.0) then +C VSolvSphere the volume of solving sphere +C print *,pi,"pi" +C rpp(1,1) is the energy r0 for peptide group contact and will be used for it +C there will be no distinction between proline peptide group and normal peptide +C group in case of shielding parameters +C VSolvSphere=4.0/3.0*pi*rpp(1,1)**3 +C VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3 +C long axis of side chain +C do i=1,ntyp +C long_r_sidechain(i)=vbldsc0(1,i) +C short_r_sidechain(i)=sigma0(i) +C enddo +C lets set the buffor value +C buff_shield=1.0d0 +C endif return end