include 'COMMON.SETUP'
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)
C of the virtual-bond valence angles theta
C
do i=1,ntyp
- 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) 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
- 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
& ' B1 ',' B2 '
do i=1,ntyp
write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
- & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2)
+ & 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):',
& ' 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,1,1),j=1,2),
- & (10*bthet(j,i,1,1),j=1,2)
+ & 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):',
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
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
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
- do iblock=1,2
- do i=-ntyp,-1
- itortyp(i)=-itortyp(-i)
- enddo
c write (iout,*) 'ntortyp',ntortyp
- do i=0,ntortyp-1
- do j=-ntortyp+1,ntortyp-1
- read (itorp,*,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)
+ 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,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)
+ 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
-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,iblock)
+ 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,iblock)=v0ij
- v0(-i,-j,iblock)=v0ij
+ v0(i,j)=v0ij
enddo
enddo
- enddo
close (itorp)
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j,iblock)
- write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
- & v2(k,i,j,iblock)
+ 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,iblock)
+ do k=1,nlor(i,j)
write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
C
C 6/23/01 Read parameters for double torsionals
C
- do iblock=1,2
- do i=0,ntortyp-1
- do j=-ntortyp+1,ntortyp-1
- do k=-ntortyp+1,ntortyp-1
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
c write (iout,*) "OK onelett",
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,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
+ 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 iblock=1,2
do i=1,ntortyp
- do j=-ntortyp,ntortyp
- do k=-ntortyp,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
- & ' nsingle',ntermd_1(i,j,k,iblock),
- & ' ndouble',ntermd_2(i,j,k,iblock)
+ & ' 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,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)
+ 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,iblock))
- do l=1,ntermd_2(i,j,k,iblock)
+ 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,iblock),m=1,ntermd_2(i,j,k,iblock))
+ & 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,iblock))
- do l=1,ntermd_2(i,j,k,iblock)
+ 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,iblock),m=1,ntermd_2(i,j,k,iblock)),
- & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
+ & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
enddo
write (iout,*)
enddo
enddo
enddo
- enddo
endif
#endif
C Read of Side-chain backbone correlation parameters
CCC
C
read (isccor,*,end=113,err=113) nsccortyp
-#ifdef SCCORPDB
read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
- do i=0,nloctyp-1
+ do i=1,nloctyp
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
if (lprint) then
endif
B1(1,i) = b(3)
B1(2,i) = b(5)
- B1(1,-i) = b(3)
- B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
B2(2,i) = b(4)
- B2(1,-i) =b(2)
- B2(2,-i) =-b(4)
-
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7)
CC(2,2,i)=-b(7)
CC(2,1,i)= b(9)
CC(1,2,i)= b(9)
- CC(1,1,-i)= b(7)
- CC(2,2,-i)=-b(7)
- CC(2,1,-i)=-b(9)
- CC(1,2,-i)=-b(9)
c CC(1,1,i)=0.0d0
c CC(2,2,i)=0.0d0
c CC(2,1,i)=0.0d0
Ctilde(1,2,i)=b(9)
Ctilde(2,1,i)=-b(9)
Ctilde(2,2,i)=b(7)
- Ctilde(1,1,-i)=b(7)
- Ctilde(1,2,-i)=-b(9)
- Ctilde(2,1,-i)=b(9)
- Ctilde(2,2,-i)=b(7)
-
c Ctilde(1,1,i)=0.0d0
c Ctilde(1,2,i)=0.0d0
c Ctilde(2,1,i)=0.0d0
DD(2,2,i)=-b(6)
DD(2,1,i)= b(8)
DD(1,2,i)= b(8)
- DD(1,1,-i)= b(6)
- DD(2,2,-i)=-b(6)
- DD(2,1,-i)=-b(8)
- DD(1,2,-i)=-b(8)
c DD(1,1,i)=0.0d0
c DD(2,2,i)=0.0d0
c DD(2,1,i)=0.0d0
Dtilde(1,2,i)=b(8)
Dtilde(2,1,i)=-b(8)
Dtilde(2,2,i)=b(6)
- Dtilde(1,1,-i)=b(6)
- Dtilde(1,2,-i)=-b(8)
- Dtilde(2,1,-i)=b(8)
- Dtilde(2,2,-i)=b(6)
-
c Dtilde(1,1,i)=0.0d0
c Dtilde(1,2,i)=0.0d0
c Dtilde(2,1,i)=0.0d0
EE(2,2,i)=-b(10)+b(11)
EE(2,1,i)= b(12)-b(13)
EE(1,2,i)= b(12)+b(13)
- EE(1,1,-i)= b(10)+b(11)
- EE(2,2,-i)=-b(10)+b(11)
- EE(2,1,-i)=-b(12)+b(13)
- EE(1,2,-i)=-b(12)-b(13)
-
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
projects / unres.git / blobdiff