- subroutine store_parm(iparm)
+ subroutine store_parm(iparm)
C
C Store parameters of set IPARM
C valence angles and the side chains and energy parameters.
ww_all(16,iparm)=wvdwpp
ww_all(17,iparm)=wbond
ww_all(19,iparm)=wsccor
+ ww_all(22,iparm)=wliptran
+ ww_all(26,iparm)=wtube
c Store bond parameters
vbldp0_all(iparm)=vbldp0
akp_all(iparm)=akp
nsingle_all(iparm)=nsingle
ndouble_all(iparm)=ndouble
nntheterm_all(iparm)=nntheterm
- do i=1,ntyp1
+ do i=-ntyp,ntyp
ithetyp_all(i,iparm)=ithetyp(i)
enddo
- do i=1,maxthetyp1
- do j=1,maxthetyp1
- do k=1,maxthetyp1
- aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
+ do iblock=1,2
+ do i=-maxthetyp1,maxthetyp1
+ do j=-maxthetyp1,maxthetyp1
+ do k=-maxthetyp1,maxthetyp1
+ aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock)
do l=1,ntheterm
- aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
+ aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock)
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k)
- ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k)
- ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k)
- eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k)
+ bbthet_all(m,l,i,j,k,iblock,iparm)=
+ & bbthet(m,l,i,j,k,iblock)
+ ccthet_all(m,l,i,j,k,iblock,iparm)=
+ &ccthet(m,l,i,j,k,iblock)
+ ddthet_all(m,l,i,j,k,iblock,iparm)=
+ &ddthet(m,l,i,j,k,iblock)
+ eethet_all(m,l,i,j,k,iblock,iparm)=
+ &eethet(m,l,i,j,k,iblock)
enddo
enddo
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k)
- ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k)
+ if (iblock.eq.1) then
+ ffthet_all1(mm,m,l,i,j,k,iparm)=
+ & ffthet(mm,m,l,i,j,k,iblock)
+ ggthet_all1(mm,m,l,i,j,k,iparm)=
+ &ggthet(mm,m,l,i,j,k,iblock)
+ else
+ ffthet_all2(mm,m,l,i,j,k,iparm)=
+ & ffthet(mm,m,l,i,j,k,iblock)
+ ggthet_all2(mm,m,l,i,j,k,iparm)=
+ &ggthet(mm,m,l,i,j,k,iblock)
+ endif
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
#endif
#ifdef CRYST_SC
c Store the sidechain rotamer parameters
c Store sidechain parameters
do i=1,ntyp
do j=1,ntyp
- aa_all(j,i,iparm)=aa(j,i)
- bb_all(j,i,iparm)=bb(j,i)
+ aa_aq_all(j,i,iparm)=aa_aq(j,i)
+ bb_aq_all(j,i,iparm)=bb_aq(j,i)
+ aa_lip_all(j,i,iparm)=aa_lip(j,i)
+ bb_lip_all(j,i,iparm)=bb_lip(j,i)
r0_all(j,i,iparm)=r0(j,i)
sigma_all(j,i,iparm)=sigma(j,i)
chi_all(j,i,iparm)=chi(j,i)
augm_all(j,i,iparm)=augm(j,i)
eps_all(j,i,iparm)=eps(j,i)
+ epslip_all(j,i,iparm)=epslip(j,i)
enddo
enddo
do i=1,ntyp
v2ss_all(iparm)=v2ss
v3ss_all(iparm)=v3ss
c Store SC-backbone correlation parameters
- nterm_sccor_all(iparm)=nterm_sccor
- do i=1,20
- do j=1,20
- do k=1,nterm_sccor
- v1sccor_all(k,i,j,iparm)=v1sccor(k,i,j)
- v2sccor_all(k,i,j,iparm)=v2sccor(k,i,j)
+ do i=-nsccortyp,nsccortyp
+ do j=-nsccortyp,nsccortyp
+
+ nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
+c do i=1,20
+c do j=1,20
+ do l=1,3
+ do k=1,nterm_sccor(j,i)
+ v1sccor_all(k,l,j,i,iparm)=v1sccor(k,l,j,i)
+ v2sccor_all(k,l,j,i,iparm)=v2sccor(k,l,j,i)
+ enddo
enddo
enddo
enddo
wvdwpp=ww_all(16,iparm)
wbond=ww_all(17,iparm)
wsccor=ww_all(19,iparm)
+ wliptran=ww_all(22,iparm)
+ wtube=ww_all(26,iparm)
c Restore bond parameters
vbldp0=vbldp0_all(iparm)
akp=akp_all(iparm)
nsingle=nsingle_all(iparm)
ndouble=ndouble_all(iparm)
nntheterm=nntheterm_all(iparm)
- do i=1,ntyp1
+ do i=-ntyp,ntyp
ithetyp(i)=ithetyp_all(i,iparm)
enddo
- do i=1,maxthetyp1
- do j=1,maxthetyp1
- do k=1,maxthetyp1
- aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
+ do iblock=1,2
+ do i=-maxthetyp1,maxthetyp1
+ do j=-maxthetyp1,maxthetyp1
+ do k=-maxthetyp1,maxthetyp1
+ aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
do l=1,ntheterm
- aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
+ aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
- ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
- ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
- eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm)
+ bbthet(m,l,i,j,k,iblock)=
+ &bbthet_all(m,l,i,j,k,iblock,iparm)
+ ccthet(m,l,i,j,k,iblock)=
+ &ccthet_all(m,l,i,j,k,iblock,iparm)
+ ddthet(m,l,i,j,k,iblock)=
+ &ddthet_all(m,l,i,j,k,iblock,iparm)
+ eethet(m,l,i,j,k,iblock)=
+ &eethet_all(m,l,i,j,k,iblock,iparm)
enddo
enddo
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
- ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
+ if (iblock.eq.1) then
+ ffthet(mm,m,l,i,j,k,iblock)=
+ &ffthet_all1(mm,m,l,i,j,k,iparm)
+ ggthet(mm,m,l,i,j,k,iblock)=
+ &ggthet_all1(mm,m,l,i,j,k,iparm)
+ else
+ ffthet(mm,m,l,i,j,k,iblock)=
+ &ffthet_all2(mm,m,l,i,j,k,iparm)
+ ggthet(mm,m,l,i,j,k,iblock)=
+ &ggthet_all2(mm,m,l,i,j,k,iparm)
+ endif
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
#endif
c Restore the sidechain rotamer parameters
#ifdef CRYST_SC
c Restore sidechain parameters
do i=1,ntyp
do j=1,ntyp
- aa(j,i)=aa_all(j,i,iparm)
- bb(j,i)=bb_all(j,i,iparm)
+ aa_aq(j,i)=aa_aq_all(j,i,iparm)
+ bb_aq(j,i)=bb_aq_all(j,i,iparm)
+ aa_lip(j,i)=aa_lip_all(j,i,iparm)
+ bb_lip(j,i)=bb_lip_all(j,i,iparm)
r0(j,i)=r0_all(j,i,iparm)
sigma(j,i)=sigma_all(j,i,iparm)
chi(j,i)=chi_all(j,i,iparm)
augm(j,i)=augm_all(j,i,iparm)
eps(j,i)=eps_all(j,i,iparm)
+ epslip(j,i)=epslip_all(j,i,iparm)
enddo
enddo
do i=1,ntyp
v2ss=v2ss_all(iparm)
v3ss=v3ss_all(iparm)
c Restore SC-backbone correlation parameters
- nterm_sccor=nterm_sccor_all(iparm)
- do i=1,20
- do j=1,20
- do k=1,nterm_sccor
- v1sccor(k,i,j)=v1sccor_all(k,i,j,iparm)
- v2sccor(k,i,j)=v2sccor_all(k,i,j,iparm)
+ do i=-nsccortyp,nsccortyp
+ do j=-nsccortyp,nsccortyp
+
+ nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
+ do l=1,3
+ do k=1,nterm_sccor(j,i)
+ v1sccor(k,l,j,i)=v1sccor_all(k,l,j,i,iparm)
+ v2sccor(k,l,j,i)=v2sccor_all(k,l,j,i,iparm)
+ enddo
enddo
enddo
enddo
projects / unres.git / blobdiff