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),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
& ' 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):',
& ' 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):',
C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
+C print *, "tu"
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
do i=-ntyp1,-1
c VAR:1=non-glicyne non-proline 2=proline
c VAR:negative values for D-aminoacid
do i=0,nthetyp
+C print *,i
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)',end=111,err=111) res1
do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-<<<<<<< HEAD
-c write (iout,*) "OK onelett",
-c & i,j,k,t1,t2,t3
+ write (iout,*) "OK onelett",
+ & i,j,k,t1,t2,t3
- if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
- & .or. t3.ne.toronelet(k)) then
-=======
if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
& .or. t3.ne.onelett(k)) then
->>>>>>> devel
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
if (lprint) then
write (iout,*)
write (iout,*) 'Constants for double torsionals'
-<<<<<<< HEAD
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
->>>>>>> devel
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
& ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
write (iout,*)
enddo
enddo
enddo
+ enddo
endif
#endif
C Read of Side-chain backbone correlation parameters
C Modified 11 May 2012 by Adasko
CCC
C
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) nsccortyp
+ read (isccor,*,end=1113,err=1113) nsccortyp
#ifdef SCCORPDB
- read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
-=======
- read (isccor,*,end=1113,err=1113) nsccortyp
- read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
->>>>>>> devel
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
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j)
-=======
- read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
+ do j=1,nsccortyp
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
& nlor_sccor(i,j)
->>>>>>> devel
+ print *,i,j,l
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
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)
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) kk,v1sccor(k,l,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
endif
endif
endif
-=======
- read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
- & ,v2sccor(k,l,i,j)
->>>>>>> devel
+C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+C & ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
si=-si
enddo
- do k=1,nlor_sccor(i,j)
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
-=======
+ do k=1,nlor_sccor(i,j)
read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
->>>>>>> devel
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
-<<<<<<< HEAD
B1tilde(2,i) =-b(5)
- B1tilde(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
-=======
- B1tilde(2,i) =-b(5)
->>>>>>> devel
+C B1tilde(1,-i) =-b(3)
+C B1tilde(2,-i) =b(5)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
projects / unres.git / blobdiff