enddo
endif
C reading lipid parameters
+ write (iout,*) "iliptranpar",iliptranpar
+ call flush(iout)
read(iliptranpar,*) pepliptran
do i=1,ntyp
read(iliptranpar,*) liptranene(i)
C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
+ write (iout,*) "ithep",ithep
+ call flush(iout)
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
do i=-ntyp1,-1
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
+ do iblock=1,2
+ do i=0,nthetyp
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
write (iout,'(//4a)')
- & 'Type ',onelett(i),onelett(j),onelett(k)
+ & 'Type ',toronelet(i),toronelet(j),toronelet(k)
write (iout,'(//a,10x,a)') " l","a[l]"
write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
write (iout,'(i2,1pe15.5)')
enddo
enddo
enddo
+ enddo
enddo
call flush(iout)
endif
close (itorp)
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
- do i=1,ntortyp
- do j=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do k=1,nterm(i,j,iblock)
enddo
enddo
enddo
+ enddo
endif
C
endif
#endif
C read Czybyshev torsional parameters
- read (itorkcc,*,end=121,err=121) nkcctyp
- read (itorkcc,*,end=121,err=121) (itortyp_kcc(i),i=1,ntyp)
- do i=-ntyp,-1
+ read (itorkcc,*,end=121,err=121) nkcctyp
+ read (itorkcc,*,end=121,err=121) (itortyp_kcc(i),i=1,ntyp)
+ do i=-ntyp,-1
itortyp_kcc(i)=-itortyp_kcc(-i)
- enddo
- do i=1,nkcctyp
- do j=1,nkcctyp
+ enddo
+ do i=0,nkcctyp
+ do j=0,nkcctyp
C first we read the cos and sin gamma parameters
read (itorkcc,*,end=121,err=121)
& nterm_kcc(j,i),nterm_kcc_Tb(j,i)
C read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i)
- do k=1,nterm_kcc(j,i)
- do l=1,nterm_kcc_Tb(j,i)
- read (itorkcc,*,end=121,err=121)
- & v1_chyb(l,k,j,i)
- enddo
- do l=1,nterm_kcc_Tb(j,i)
- read (itorkcc,*,end=121,err=121)
- & v2_chyb(l,k,j,i)
- enddo
- read (itorkcc,*,end=121,err=121)
- & v1_kcc(k,j,i)
- read (itorkcc,*,end=121,err=121)
- & v2_kcc(k,j,i)
- enddo
+ do k=1,nterm_kcc(j,i)
+ do l=1,nterm_kcc_Tb(j,i)
+ read (itorkcc,*,end=121,err=121) v11_chyb(l,k,j,i)
+ enddo
+ do l=1,nterm_kcc_Tb(j,i)
+ read (itorkcc,*,end=121,err=121) v21_chyb(l,k,j,i)
+ enddo
+ do l=1,nterm_kcc_Tb(j,i)
+ read (itorkcc,*,end=121,err=121) v12_chyb(l,k,j,i)
+ enddo
+ do l=1,nterm_kcc_Tb(j,i)
+ read (itorkcc,*,end=121,err=121) v22_chyb(l,k,j,i)
+ enddo
+ read (itorkcc,*,end=121,err=121) v1_kcc(k,j,i)
+ read (itorkcc,*,end=121,err=121) v2_kcc(k,j,i)
+ enddo
+ enddo
+ enddo
+ if (lprint) then
+c Print valence-torsional parameters
+ write (iout,'(a)')
+ & "Parameters of the valence-torsional potentials"
+ do i=0,nkcctyp
+ do j=0,nkcctyp
+ write (iout,'(3a)') "Type ",toronelet(i),toronelet(j)
+ write (iout,'(2a20,a15)') "v_kcc","v1_chyb","v2_chyb"
+ do k=1,nterm_kcc(j,i)
+ write (iout,'(i5,f15.10,i5,2f15.10)')
+ & k,v1_kcc(k,j,i),1,v11_chyb(1,k,j,i),v21_chyb(1,k,j,i)
+ do l=2,nterm_kcc_Tb(j,i)
+ write (iout,'(20x,i5,2f15.10)')
+ & l,v11_chyb(l,k,j,i),v21_chyb(l,k,j,i)
enddo
- enddo
+ write (iout,'(i5,f15.10,i5,2f15.10)')
+ & k,v2_kcc(k,j,i),1,v12_chyb(1,k,j,i),v22_chyb(1,k,j,i)
+ do l=2,nterm_kcc_Tb(j,i)
+ write (iout,'(20x,i5,2f15.10)')
+ & l,v12_chyb(l,k,j,i),v22_chyb(l,k,j,i)
+ enddo
+ write (iout,'(a)')
+ enddo
+ enddo
+ enddo
+ endif
C here will be the apropriate recalibrating for D-aminoacid
C read (ithetkcc,*,end=121,err=121) nkcctyp
- do i=1,nkcctyp
+ do i=0,nkcctyp
read (ithetkcc,*,end=121,err=121) nbend_kcc_Tb(i)
- do j=1,nbend_kcc_Tb(i)
- read (ithetkcc,*,end=121,err=121)
- & v1bend_chyb(j,i)
- enddo
+ do j=1,nbend_kcc_Tb(i)
+ read (ithetkcc,*,end=121,err=121) v1bend_chyb(j,i)
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)')
+ & "Parameters of the valence-only potentials"
+ do i=0,nkcctyp
+ write (iout,'(2a)') "Type ",toronelet(i)
+ do k=1,nbend_kcc_Tb(i)
+ write(iout,'(i5,f15.10)') k,v1bend_chyb(k,i)
enddo
+ enddo
+ endif
C Read of Side-chain backbone correlation parameters
C Modified 11 May 2012 by Adasko
CCC
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j,iblock)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
enddo
enddo
enddo
#endif
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
enddo
enddo
enddo
+ enddo
endif
C
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
-
+#ifdef NEWCORR
+ read (ifourier,*,end=115,err=115) (itype2loc(i),i=1,ntyp)
+ read (ifourier,*,end=115,err=115) (iloctyp(i),i=0,nloctyp-1)
+ itype2loc(ntyp1)=nloctyp
+ iloctyp(nloctyp)=ntyp1
+#else
+ do i=1,ntyp1
+ itype2loc(i)=itortyp(i)
+ enddo
+ iloctyp(0)=10
+ iloctyp(1)=9
+ iloctyp(2)=20
+ iloctyp(3)=ntyp1
+#endif
+ do i=1,ntyp1
+ itype2loc(-i)=-itype2loc(i)
+ enddo
+ do i=1,nloctyp
+ iloctyp(-i)=-iloctyp(i)
+ enddo
+ write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1)
+ write (iout,*) "nloctyp",nloctyp,
+ & " iloctyp",(iloctyp(i),i=0,nloctyp)
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13)
c B2(2,i) = b(4)
c B2(1,-i) =b(2)
c B2(2,-i) =-b(4)
- B1tilde(1,i) = b(3,i)
- B1tilde(2,i) =-b(5,i)
+cc B1tilde(1,i) = b(3,i)
+cc B1tilde(2,i) =-b(5,i)
C B1tilde(1,-i) =-b(3,i)
C B1tilde(2,-i) =b(5,i)
- b1tilde(1,i)=0.0d0
- b1tilde(2,i)=0.0d0
- B2(1,i) = b(2,i)
- B2(2,i) = b(4,i)
+cc b1tilde(1,i)=0.0d0
+cc b1tilde(2,i)=0.0d0
+cc B2(1,i) = b(2,i)
+cc B2(2,i) = b(4,i)
C B2(1,-i) =b(2,i)
C B2(2,-i) =-b(4,i)
projects / unres.git / blobdiff