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,ntortyp
- 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)
+ 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,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:'
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=113,err=113) nsccortyp
-#ifdef SCCORPDB
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
-#else
- read (isccor,*,end=113,err=113) (isccortyp(i),i=-ntyp,ntyp)
-#endif
+ 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=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
+ 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=113,err=113) kk,v1sccor(k,l,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=113,err=113) kk,vlor1sccor(k,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)
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)
- B1tilde(2,i) =-b(5)
- B1tilde(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
+ 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)
- 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
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,*)
projects / unres.git / blobdiff