--- /dev/null
+ subroutine parmread
+C
+C Read the parameters of the probability distributions of the virtual-bond
+C valence angles and the side chains and energy parameters.
+C
+C Important! Energy-term weights ARE NOT read here; they are read from the
+C main input file instead, because NO defaults have yet been set for these
+C parameters.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ integer IERROR
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.SCCOR'
+ include 'COMMON.SCROT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.MD'
+ include 'COMMON.SETUP'
+ character*1 t1,t2,t3
+ character*1 onelett(4) /"G","A","P","D"/
+ logical lprint,LaTeX
+ dimension blower(3,3,maxlob)
+ dimension b(13)
+ character*3 lancuch,ucase
+C
+C For printing parameters after they are read set the following in the UNRES
+C C-shell script:
+C
+C setenv PRINT_PARM YES
+C
+C To print parameters in LaTeX format rather than as ASCII tables:
+C
+C setenv LATEX YES
+C
+ call getenv_loc("PRINT_PARM",lancuch)
+ lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+ call getenv_loc("LATEX",lancuch)
+ LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+C
+ dwa16=2.0d0**(1.0d0/6.0d0)
+ itypro=20
+C Assign virtual-bond length
+ vbl=3.8D0
+ vblinv=1.0D0/vbl
+ 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
+#ifdef CRYST_BOND
+ read (ibond,*) vbldp0,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)
+ dsc(i) = vbldsc0(1,i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ enddo
+#else
+ read (ibond,*) junk,vbldp0,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)
+ dsc(i) = vbldsc0(1,i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ enddo
+#endif
+ if (lprint) then
+ write(iout,'(/a/)')"Dynamic constants of the interaction sites:"
+ write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass',
+ & 'inertia','Pstok'
+ write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok
+ do i=1,ntyp
+ write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
+ & vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i)
+ do j=2,nbondterm(i)
+ write (iout,'(13x,3f10.5)')
+ & vbldsc0(j,i),aksc(j,i),abond0(j,i)
+ enddo
+ enddo
+ endif
+#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) (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
+ enddo
+ close (ithep)
+ if (lprint) then
+ if (.not.LaTeX) then
+ write (iout,'(a)')
+ & 'Parameters of the virtual-bond valence angles:'
+ write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
+ & ' ATHETA0 ',' A1 ',' A2 ',
+ & ' 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)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the expression for sigma(theta_c):',
+ & ' ALPH0 ',' ALPH1 ',' ALPH2 ',
+ & ' ALPH3 ',' SIGMA0C '
+ do i=1,ntyp
+ write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
+ & (polthet(j,i),j=0,3),sigc0(i)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the second gaussian:',
+ & ' THETA0 ',' SIGMA0 ',' G1 ',
+ & ' G2 ',' G3 '
+ do i=1,ntyp
+ write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
+ & sig0(i),(gthet(j,i),j=1,3)
+ enddo
+ else
+ write (iout,'(a)')
+ & 'Parameters of the virtual-bond valence angles:'
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Coefficients of expansion',
+ & ' theta0 ',' a1*10^2 ',' a2*10^2 ',
+ & ' 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)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the expression for sigma(theta_c):',
+ & ' alpha0 ',' alph1 ',' alph2 ',
+ & ' alhp3 ',' sigma0c '
+ do i=1,ntyp
+ write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
+ & (polthet(j,i),j=0,3),sigc0(i)
+ enddo
+ write (iout,'(/a/9x,5a/79(1h-))')
+ & 'Parameters of the second gaussian:',
+ & ' theta0 ',' sigma0*10^2 ',' G1*10^-1',
+ & ' G2 ',' G3*10^1 '
+ do i=1,ntyp
+ write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
+ & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
+ enddo
+ endif
+ endif
+#else
+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
+ 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 l=1,ntheterm
+ aathet(l,i,j,k)=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
+ 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
+ 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)
+ 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)
+ 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),
+ & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
+ enddo
+ enddo
+ enddo
+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
+ 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)
+ enddo
+ aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
+ aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+ enddo
+ do l=1,ntheterm
+ aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+ enddo
+ aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+ enddo
+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
+ write (iout,'(//4a)')
+ & 'Type ',onelett(i),onelett(j),onelett(k)
+ write (iout,'(//a,10x,a)') " l","a[l]"
+ write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+ write (iout,'(i2,1pe15.5)')
+ & (l,aathet(l,i,j,k),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)
+ enddo
+ enddo
+ do l=1,ntheterm3
+ write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))')
+ & "f+",l,"f-",l,"g+",l,"g-",l
+ 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)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ call flush(iout)
+ endif
+ write (2,*) "Start reading THETA_PDB"
+ do i=1,ntyp
+ read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
+ & (bthet(j,i),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
+ write (2,*) "End reading THETA_PDB"
+ close (ithep_pdb)
+#endif
+ close(ithep)
+#ifdef CRYST_SC
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ do i=1,ntyp
+ read (irotam,'(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,*,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,*,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)
+ 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)
+ if (lprint) then
+ write (iout,'(/a)') 'Parameters of side-chain local geometry'
+ do i=1,ntyp
+ nlobi=nlob(i)
+ if (nlobi.gt.0) then
+ if (LaTeX) then
+ write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
+ & ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
+ write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
+ & 'log h',(bsc(j,i),j=1,nlobi)
+ write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
+ & 'x',((censc(k,j,i),k=1,3),j=1,nlobi)
+ do k=1,3
+ write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
+ & ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
+ enddo
+ else
+ write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
+ write (iout,'(a,f10.4,4(16x,f10.4))')
+ & 'Center ',(bsc(j,i),j=1,nlobi)
+ write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
+ & j=1,nlobi)
+ write (iout,'(a)')
+ endif
+ endif
+ enddo
+ endif
+#else
+C
+C Read scrot parameters for potentials determined from all-atom AM1 calculations
+C added by Urszula Kozlowska 07/11/2007
+C
+ do i=1,ntyp
+ read (irotam,*,end=112,err=112)
+ if (i.eq.10) then
+ read (irotam,*,end=112,err=112)
+ else
+ do j=1,65
+ read(irotam,*,end=112,err=112) sc_parmin(j,i)
+ enddo
+ endif
+ enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ 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)
+#endif
+ close(irotam)
+
+#ifdef CRYST_TOR
+C
+C Read torsional parameters in old format
+C
+ read (itorp,*,end=113,err=113) ntortyp,nterm_old
+ if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
+ read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+ do i=1,ntortyp
+ do j=1,ntortyp
+ read (itorp,'(a)')
+ do k=1,nterm_old
+ read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i)
+ enddo
+ enddo
+ enddo
+ close (itorp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
+ write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
+ write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
+ enddo
+ enddo
+ endif
+#else
+C
+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)
+ 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)
+ si=-si
+ enddo
+ do k=1,nlor(i,j)
+ read (itorp,*,end=113,err=113) 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
+ enddo
+ enddo
+ close (itorp)
+ if (lprint) then
+ 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)
+ enddo
+ write (iout,*) 'Lorenz constants'
+ do k=1,nlor(i,j)
+ write (iout,'(3(1pe15.5))')
+ & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
+ 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
+ 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
+ write (iout,*) "Error in double torsional parameter file",
+ & i,j,k,t1,t2,t3
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#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
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) 'Constants for double torsionals'
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
+ write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
+ & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+ 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)
+ 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))
+ 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))
+ enddo
+ write (iout,*)
+ enddo
+ enddo
+ enddo
+ endif
+#endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
+C
+ read (isccor,*,end=1113,err=1113) nsccortyp
+ read (isccor,*,end=1113,err=1113) (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=1113,err=1113)
+ & nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) 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=1113,err=1113) 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(i,j)=v0ijsccor
+ enddo
+ enddo
+ enddo
+ close (isccor)
+
+ if (lprint) then
+ write (iout,'(/a/)') 'Torsional constants:'
+ 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
+ endif
+C
+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)
+ 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)
+ enddo
+ write(iout,*) 'EE'
+ do j=1,2
+ write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+ enddo
+ enddo
+ endif
+C
+C Read electrostatic-interaction parameters
+C
+ if (lprint) then
+ write (iout,*)
+ write (iout,'(/a)') 'Electrostatic interaction constants:'
+ write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
+ & 'IT','JT','APP','BPP','AEL6','AEL3'
+ endif
+ read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
+ read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
+ close (ielep)
+ do i=1,2
+ do j=1,2
+ rri=rpp(i,j)**6
+ app (i,j)=epp(i,j)*rri*rri
+ 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
+ if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
+ & ael6(i,j),ael3(i,j)
+ enddo
+ enddo
+C
+C Read side-chain interaction parameters.
+C
+ read (isidep,*,end=117,err=117) ipot,expon
+ if (ipot.lt.1 .or. ipot.gt.5) then
+ write (iout,'(2a)') 'Error while reading SC interaction',
+ & 'potential file - unknown potential type.'
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#endif
+ stop
+ endif
+ expon2=expon/2
+ if(me.eq.king)
+ & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
+ & ', 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),
+ & (sigma0(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJ 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,a)') 'residue','sigma'
+ write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
+ endif
+ goto 50
+C----------------------- LJK potential --------------------------------
+ 20 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)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJK 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,2a)') 'residue',' sigma ',' r0 '
+ write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
+ & i=1,ntyp)
+ 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)
+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)
+ 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',
+ & ' chip ',' alph '
+ 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)
+ 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 ',
+ & 's||/s_|_^2',' chip ',' alph '
+ write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
+ & sigii(i),chip(i),alp(i),i=1,ntyp)
+ endif
+ 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)
+ enddo
+ enddo
+ do i=1,ntyp
+ do j=i,ntyp
+ sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
+ sigma(j,i)=sigma(i,j)
+ rs0(i,j)=dwa16*sigma(i,j)
+ rs0(j,i)=rs0(i,j)
+ enddo
+ enddo
+ if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
+ & 'Working parameters of the SC interactions:',
+ & ' a ',' b ',' augm ',' sigma ',' r0 ',
+ & ' chi1 ',' chi2 '
+ do i=1,ntyp
+ do j=i,ntyp
+ epsij=eps(i,j)
+ if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
+ rrij=sigma(i,j)
+ else
+ rrij=rr0(i)+rr0(j)
+ endif
+ r0(i,j)=rrij
+ r0(j,i)=rrij
+ rrij=rrij**expon
+ 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)
+ if (ipot.gt.2) then
+ sigt1sq=sigma0(i)**2
+ sigt2sq=sigma0(j)**2
+ sigii1=sigii(i)
+ sigii2=sigii(j)
+ ratsig1=sigt2sq/sigt1sq
+ ratsig2=1.0D0/ratsig1
+ chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
+ if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
+ rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
+ else
+ rsum_max=sigma(i,j)
+ endif
+c if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
+ sigmaii(i,j)=rsum_max
+ sigmaii(j,i)=rsum_max
+c else
+c sigmaii(i,j)=r0(i,j)
+c sigmaii(j,i)=r0(i,j)
+c endif
+cd write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
+ if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
+ r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
+ augm(i,j)=epsij*r_augm**(2*expon)
+c augm(i,j)=0.5D0**(2*expon)*aa(i,j)
+ augm(j,i)=augm(i,j)
+ else
+ augm(i,j)=0.0D0
+ augm(j,i)=0.0D0
+ 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),
+ & sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
+ endif
+ enddo
+ enddo
+#ifdef OLDSCP
+C
+C Define the SC-p interaction constants (hard-coded; old style)
+C
+ do i=1,20
+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
+C Following line for constants currently implemented
+C "Hard" SC-p repulsion (gives correct turn spacing in helices)
+ aad(i,1)=1.5D0*4.0D0**12
+c aad(i,1)=0.17D0*5.6D0**12
+ aad(i,2)=aad(i,1)
+C "Soft" SC-p repulsion
+ bad(i,1)=0.0D0
+C Following line for constants currently implemented
+c aad(i,1)=0.3D0*4.0D0**6
+C "Hard" SC-p repulsion
+ bad(i,1)=3.0D0*4.0D0**6
+c bad(i,1)=-2.0D0*0.17D0*5.6D0**6
+ bad(i,2)=bad(i,1)
+c aad(i,1)=0.0D0
+c aad(i,2)=0.0D0
+c bad(i,1)=1228.8D0
+c bad(i,2)=1228.8D0
+ enddo
+#else
+C
+C 8/9/01 Read the SC-p interaction constants from file
+C
+ do i=1,ntyp
+ read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
+ enddo
+ do i=1,ntyp
+ aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
+ aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
+ 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
+
+ if (lprint) then
+ write (iout,*) "Parameters of SC-p interactions:"
+ do i=1,20
+ 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
+#endif
+C
+C Define the constants of the disulfide bridge
+C
+ ebr=-5.50D0
+c
+c Old arbitrary potential - commented out.
+c
+c dbr= 4.20D0
+c fbr= 3.30D0
+c
+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 akcm=0.0d0
+c akth=0.0d0
+c akct=0.0d0
+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
+ endif
+ return
+ 111 write (iout,*) "Error reading bending energy parameters."
+ goto 999
+ 112 write (iout,*) "Error reading rotamer energy parameters."
+ goto 999
+ 113 write (iout,*) "Error reading torsional energy parameters."
+ goto 999
+ 1113 write (iout,*)
+ & "Error reading side-chain torsional energy parameters."
+ goto 999
+ 114 write (iout,*) "Error reading double torsional energy parameters."
+ goto 999
+ 115 write (iout,*)
+ & "Error reading cumulant (multibody energy) parameters."
+ goto 999
+ 116 write (iout,*) "Error reading electrostatic energy parameters."
+ 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"
+ 999 continue
+#ifdef MPI
+ call MPI_Finalize(Ierror)
+#endif
+ stop
+ return
+ end
+
+
+ subroutine getenv_loc(var, val)
+ character(*) var, val
+
+#ifdef WINIFL
+ character(2000) line
+ external ilen
+
+ open (196,file='env',status='old',readonly,shared)
+ iread=0
+c write(*,*)'looking for ',var
+10 read(196,*,err=11,end=11)line
+ iread=index(line,var)
+c write(*,*)iread,' ',var,' ',line
+ if (iread.eq.0) go to 10
+c write(*,*)'---> ',line
+11 continue
+ if(iread.eq.0) then
+c write(*,*)'CHUJ'
+ val=''
+ else
+ iread=iread+ilen(var)+1
+ read (line(iread:),*,err=12,end=12) val
+c write(*,*)'OK: ',var,' = ',val
+ endif
+ close(196)
+ return
+12 val=''
+ close(196)
+#elif (defined CRAY)
+ integer lennam,lenval,ierror
+c
+c getenv using a POSIX call, useful on the T3D
+c Sept 1996, comment out error check on advice of H. Pritchard
+c
+ lennam = len(var)
+ if(lennam.le.0) stop '--error calling getenv--'
+ call pxfgetenv(var,lennam,val,lenval,ierror)
+c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
+#else
+ call getenv(var,val)
+#endif
+
+ return
+ end
projects / unres.git / blobdiff