include 'COMMON.FREE'
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
dimension blower(3,3,maxlob)
character*800 controlcard
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
+ do i=0,ntortyp-1
+ do j=-ntortyp,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)') t1,t2,t3
- if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
- & .or. t3.ne.onelett(k)) then
+ 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
stop "Error in double torsional parameter file"
enddo
endif
#endif
-C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C correlation energies.
-C
- read (isccor,*) nterm_sccor
- do i=1,20
- do j=1,20
- read (isccor,'(a)')
- do k=1,nterm_sccor
- read (isccor,*)
- & kk,v1sccor(k,i,j),v2sccor(k,i,j)
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
+C
+ read (isccor,*) nsccortyp
+ read (isccor,*) (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,*) nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*) 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,*) 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 of SCCORR:'
- do i=1,20
- do j=1,20
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,nsccortyp
+ do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
- do k=1,nterm_sccor
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,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 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
C interaction energy of the Gly, Ala, and Pro prototypes.