--- /dev/null
+ subroutine store_parm(iparm)
+C
+C Store parameters of set IPARM
+C valence angles and the side chains and energy parameters.
+C
+ implicit none
+ include 'DIMENSIONS'
+ include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.SCROT'
+ include 'COMMON.SCCOR'
+ include 'COMMON.ALLPARM'
+ integer i,j,k,l,m,mm,iparm
+
+c Store weights
+ ww_all(1,iparm)=wsc
+ ww_all(2,iparm)=wscp
+ ww_all(3,iparm)=welec
+ ww_all(4,iparm)=wcorr
+ ww_all(5,iparm)=wcorr5
+ ww_all(6,iparm)=wcorr6
+ ww_all(7,iparm)=wel_loc
+ ww_all(8,iparm)=wturn3
+ ww_all(9,iparm)=wturn4
+ ww_all(10,iparm)=wturn6
+ ww_all(11,iparm)=wang
+ ww_all(12,iparm)=wscloc
+ ww_all(13,iparm)=wtor
+ ww_all(14,iparm)=wtor_d
+ ww_all(15,iparm)=wstrain
+ ww_all(16,iparm)=wvdwpp
+ ww_all(17,iparm)=wbond
+ ww_all(19,iparm)=wsccor
+c Store bond parameters
+ vbldp0_all(iparm)=vbldp0
+ akp_all(iparm)=akp
+ do i=1,ntyp
+ nbondterm_all(i,iparm)=nbondterm(i)
+ do j=1,nbondterm(i)
+ vbldsc0_all(j,i,iparm)=vbldsc0(j,i)
+ aksc_all(j,i,iparm)=aksc(j,i)
+ abond0_all(j,i,iparm)=abond0(j,i)
+ enddo
+ enddo
+c Store bond angle parameters
+#ifdef CRYST_THETA
+ do i=1,ntyp
+ a0thet_all(i,iparm)=a0thet(i)
+ do j=1,2
+ athet_all(j,i,iparm)=athet(j,i)
+ bthet_all(j,i,iparm)=bthet(j,i)
+ enddo
+ do j=0,3
+ polthet_all(j,i,iparm)=polthet(j,i)
+ enddo
+ do j=1,3
+ gthet_all(j,i,iparm)=gthet(j,i)
+ enddo
+ theta0_all(i,iparm)=theta0(i)
+ sig0_all(i,iparm)=sig0(i)
+ sigc0_all(i,iparm)=sigc0(i)
+ enddo
+#else
+ nthetyp_all(iparm)=nthetyp
+ ntheterm_all(iparm)=ntheterm
+ ntheterm2_all(iparm)=ntheterm2
+ ntheterm3_all(iparm)=ntheterm3
+ nsingle_all(iparm)=nsingle
+ ndouble_all(iparm)=ndouble
+ nntheterm_all(iparm)=nntheterm
+ do i=1,ntyp1
+ 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 l=1,ntheterm
+ aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
+ 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)
+ 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)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+#endif
+#ifdef CRYST_SC
+c Store the sidechain rotamer parameters
+ do i=1,ntyp
+ nlob_all(i,iparm)=nlob(i)
+ do j=1,nlob(i)
+ bsc_all(j,i,iparm)=bsc(j,i)
+ do k=1,3
+ censc_all(k,j,i,iparm)=censc(k,j,i)
+ enddo
+ do k=1,3
+ do l=1,3
+ gaussc_all(l,k,j,i,iparm)=gaussc(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+#else
+ do i=1,ntyp
+ do j=1,65
+ sc_parmin_all(j,i,iparm)=sc_parmin(j,i)
+ enddo
+ enddo
+#endif
+c Store the torsional parameters
+ do i=1,ntortyp
+ do j=1,ntortyp
+ v0_all(i,j,iparm)=v0(i,j)
+ nterm_all(i,j,iparm)=nterm(i,j)
+ nlor_all(i,j,iparm)=nlor(i,j)
+ do k=1,nterm(i,j)
+ v1_all(k,i,j,iparm)=v1(k,i,j)
+ v2_all(k,i,j,iparm)=v2(i,i,j)
+ enddo
+ do k=1,nlor(i,j)
+ vlor1_all(k,i,j,iparm)=vlor1(k,i,j)
+ vlor2_all(k,i,j,iparm)=vlor2(k,i,j)
+ vlor3_all(k,i,j,iparm)=vlor3(k,i,j)
+ enddo
+ enddo
+ enddo
+c Store the double torsional parameters
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
+ ntermd1_all(i,j,k,iparm)=ntermd_1(i,j,k)
+ ntermd2_all(i,j,k,iparm)=ntermd_2(i,j,k)
+ do l=1,ntermd_1(i,j,k)
+ v1c_all(1,l,i,j,k,iparm)=v1c(1,l,i,j,k)
+ v1c_all(2,l,i,j,k,iparm)=v1c(2,l,i,j,k)
+ v2c_all(1,l,i,j,k,iparm)=v2c(1,l,i,j,k)
+ v2c_all(2,l,i,j,k,iparm)=v2c(2,l,i,j,k)
+ enddo
+ do l=1,ntermd_2(i,j,k)
+ do m=1,ntermd_2(i,j,k)
+ v2s_all(l,m,i,j,k,iparm)=v2s(l,m,i,j,k)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+c Store parameters of the cumulants
+ do i=1,nloctyp
+ do j=1,2
+ b1_all(j,i,iparm)=b1(j,i)
+ b1tilde_all(j,i,iparm)=b1tilde(j,i)
+ b2_all(j,i,iparm)=b2(j,i)
+ enddo
+ do j=1,2
+ do k=1,2
+ cc_all(k,j,i,iparm)=cc(k,j,i)
+ ctilde_all(k,j,i,iparm)=ctilde(k,j,i)
+ dd_all(k,j,i,iparm)=dd(k,j,i)
+ dtilde_all(k,j,i,iparm)=dtilde(k,j,i)
+ ee_all(k,j,i,iparm)=ee(k,j,i)
+ enddo
+ enddo
+ enddo
+c Store the parameters of electrostatic interactions
+ do i=1,2
+ do j=1,2
+ app_all(j,i,iparm)=app(j,i)
+ bpp_all(j,i,iparm)=bpp(j,i)
+ ael6_all(j,i,iparm)=ael6(j,i)
+ ael3_all(j,i,iparm)=ael3(j,i)
+ enddo
+ enddo
+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)
+ r0_all(j,i,iparm)=r0(j,i)
+ sigma_all(j,i,iparm)=sigma(j,i)
+ chi_all(j,i,iparm)=chi(j,i)
+ chipp_all(j,i,iparm)=chipp(j,i)
+ augm_all(j,i,iparm)=augm(j,i)
+ eps_all(j,i,iparm)=eps(j,i)
+ sigmap1_all(j,i,iparm)=sigmap1(j,i)
+ sigmap2_all(j,i,iparm)=sigmap2(j,i)
+ chis_all(j,i,iparm)=chis(j,i)
+ do k=1,4
+ alphasur_all(k,j,i,iparm)=alphasur(k,j,i)
+ wstate_all(k,j,i,iparm)=wstate(k,j,i)
+ enddo
+ nstate_all(j,i,iparm)=nstate(j,i)
+ do k=1,2
+ do l=1,2
+ dhead_all(l,k,j,i,iparm)=dhead(l,k,j,i)
+ enddo
+ enddo
+ do k=1,2
+ dtail_all(k,j,i,iparm)=dtail(k,j,i)
+ enddo
+ epshead_all(j,i,iparm)=epshead(j,i)
+ rborn_all(j,i,iparm)=rborn(j,i)
+ do k=1,2
+ wqdip_all(k,j,i,iparm)=wqdip(k,j,i)
+ enddo
+ wquad_all(j,i,iparm)=wquad(j,i)
+ alphapol_all(j,i,iparm)=alphapol(j,i)
+ do k=1,4
+ alphiso_all(k,j,i,iparm)=alphiso(k,j,i)
+ enddo
+ sigiso1_all(j,i,iparm)=sigiso1(j,i)
+ sigiso2_all(j,i,iparm)=sigiso2(j,i)
+ epsintab_all(j,i,iparm)=epsintab(j,i)
+ enddo
+ enddo
+ do i=1,ntyp
+ chip_all(i,iparm)=chip(i)
+ alp_all(i,iparm)=alp(i)
+ enddo
+c Store the SCp parameters
+ do i=1,ntyp
+ do j=1,2
+ aad_all(i,j,iparm)=aad(i,j)
+ bad_all(i,j,iparm)=bad(i,j)
+ enddo
+ enddo
+c Store disulfide-bond parameters
+ ebr_all(iparm)=ebr
+ d0cm_all(iparm)=d0cm
+ akcm_all(iparm)=akcm
+ akth_all(iparm)=akth
+ akct_all(iparm)=akct
+ v1ss_all(iparm)=v1ss
+ v2ss_all(iparm)=v2ss
+ v3ss_all(iparm)=v3ss
+c Store SC-backbone correlation parameters
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+
+ nterm_sccor_all(j,i,iparm)=nterm_sccor(j,i)
+ 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
+ return
+ end
+c--------------------------------------------------------------------------
+ subroutine restore_parm(iparm)
+C
+C Store parameters of set IPARM
+C valence angles and the side chains and energy parameters.
+C
+ implicit none
+ include 'DIMENSIONS'
+ include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.FFIELD'
+ include 'COMMON.NAMES'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.SCROT'
+ include 'COMMON.SCCOR'
+ include 'COMMON.ALLPARM'
+ integer i,j,k,l,m,mm,iparm
+
+c Restore weights
+ wsc=ww_all(1,iparm)
+ wscp=ww_all(2,iparm)
+ welec=ww_all(3,iparm)
+ wcorr=ww_all(4,iparm)
+ wcorr5=ww_all(5,iparm)
+ wcorr6=ww_all(6,iparm)
+ wel_loc=ww_all(7,iparm)
+ wturn3=ww_all(8,iparm)
+ wturn4=ww_all(9,iparm)
+ wturn6=ww_all(10,iparm)
+ wang=ww_all(11,iparm)
+ wscloc=ww_all(12,iparm)
+ wtor=ww_all(13,iparm)
+ wtor_d=ww_all(14,iparm)
+ wstrain=ww_all(15,iparm)
+ wvdwpp=ww_all(16,iparm)
+ wbond=ww_all(17,iparm)
+ wsccor=ww_all(19,iparm)
+c Restore bond parameters
+ vbldp0=vbldp0_all(iparm)
+ akp=akp_all(iparm)
+ do i=1,ntyp
+ nbondterm(i)=nbondterm_all(i,iparm)
+ do j=1,nbondterm(i)
+ vbldsc0(j,i)=vbldsc0_all(j,i,iparm)
+ aksc(j,i)=aksc_all(j,i,iparm)
+ abond0(j,i)=abond0_all(j,i,iparm)
+ enddo
+ enddo
+c Restore bond angle parameters
+#ifdef CRYST_THETA
+ do i=1,ntyp
+ a0thet(i)=a0thet_all(i,iparm)
+ do j=1,2
+ athet(j,i)=athet_all(j,i,iparm)
+ bthet(j,i)=bthet_all(j,i,iparm)
+ enddo
+ do j=0,3
+ polthet(j,i)=polthet_all(j,i,iparm)
+ enddo
+ do j=1,3
+ gthet(j,i)=gthet_all(j,i,iparm)
+ enddo
+ theta0(i)=theta0_all(i,iparm)
+ sig0(i)=sig0_all(i,iparm)
+ sigc0(i)=sigc0_all(i,iparm)
+ enddo
+#else
+ nthetyp=nthetyp_all(iparm)
+ ntheterm=ntheterm_all(iparm)
+ ntheterm2=ntheterm2_all(iparm)
+ ntheterm3=ntheterm3_all(iparm)
+ nsingle=nsingle_all(iparm)
+ ndouble=ndouble_all(iparm)
+ nntheterm=nntheterm_all(iparm)
+ do i=1,ntyp1
+ 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 l=1,ntheterm
+ aathet(l,i,j,k)=aathet_all(l,i,j,k,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)
+ 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)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+#endif
+c Restore the sidechain rotamer parameters
+#ifdef CRYST_SC
+ do i=1,ntyp
+ nlob(i)=nlob_all(i,iparm)
+ do j=1,nlob(i)
+ bsc(j,i)=bsc_all(j,i,iparm)
+ do k=1,3
+ censc(k,j,i)=censc_all(k,j,i,iparm)
+ enddo
+ do k=1,3
+ do l=1,3
+ gaussc(l,k,j,i)=gaussc_all(l,k,j,i,iparm)
+ enddo
+ enddo
+ enddo
+ enddo
+#else
+ do i=1,ntyp
+ do j=1,65
+ sc_parmin(j,i)=sc_parmin_all(j,i,iparm)
+ enddo
+ enddo
+#endif
+c Restore the torsional parameters
+ do i=1,ntortyp
+ do j=1,ntortyp
+ v0(i,j)=v0_all(i,j,iparm)
+ nterm(i,j)=nterm_all(i,j,iparm)
+ nlor(i,j)=nlor_all(i,j,iparm)
+ do k=1,nterm(i,j)
+ v1(k,i,j)=v1_all(k,i,j,iparm)
+ v2(i,i,j)=v2_all(k,i,j,iparm)
+ enddo
+ do k=1,nlor(i,j)
+ vlor1(k,i,j)=vlor1_all(k,i,j,iparm)
+ vlor2(k,i,j)=vlor2_all(k,i,j,iparm)
+ vlor3(k,i,j)=vlor3_all(k,i,j,iparm)
+ enddo
+ enddo
+ enddo
+c Restore the double torsional parameters
+ do i=1,ntortyp
+ do j=1,ntortyp
+ do k=1,ntortyp
+ ntermd_1(i,j,k)=ntermd1_all(i,j,k,iparm)
+ ntermd_2(i,j,k)=ntermd2_all(i,j,k,iparm)
+ do l=1,ntermd_1(i,j,k)
+ v1c(1,l,i,j,k)=v1c_all(1,l,i,j,k,iparm)
+ v1c(2,l,i,j,k)=v1c_all(2,l,i,j,k,iparm)
+ v2c(1,l,i,j,k)=v2c_all(1,l,i,j,k,iparm)
+ v2c(2,l,i,j,k)=v2c_all(2,l,i,j,k,iparm)
+ enddo
+ do l=1,ntermd_2(i,j,k)
+ do m=1,ntermd_2(i,j,k)
+ v2s(l,m,i,j,k)=v2s_all(l,m,i,j,k,iparm)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+c Restore parameters of the cumulants
+ do i=1,nloctyp
+ do j=1,2
+ b1(j,i)=b1_all(j,i,iparm)
+ b1tilde(j,i)=b1tilde_all(j,i,iparm)
+ b2(j,i)=b2_all(j,i,iparm)
+ enddo
+ do j=1,2
+ do k=1,2
+ cc(k,j,i)=cc_all(k,j,i,iparm)
+ ctilde(k,j,i)=ctilde_all(k,j,i,iparm)
+ dd(k,j,i)=dd_all(k,j,i,iparm)
+ dtilde(k,j,i)=dtilde_all(k,j,i,iparm)
+ ee(k,j,i)=ee_all(k,j,i,iparm)
+ enddo
+ enddo
+ enddo
+c Restore the parameters of electrostatic interactions
+ do i=1,2
+ do j=1,2
+ app(j,i)=app_all(j,i,iparm)
+ bpp(j,i)=bpp_all(j,i,iparm)
+ ael6(j,i)=ael6_all(j,i,iparm)
+ ael3(j,i)=ael3_all(j,i,iparm)
+ enddo
+ enddo
+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)
+ r0(j,i)=r0_all(j,i,iparm)
+ sigma(j,i)=sigma_all(j,i,iparm)
+ chi(j,i)=chi_all(j,i,iparm)
+ chipp(j,i)=chipp_all(j,i,iparm)
+ augm(j,i)=augm_all(j,i,iparm)
+ eps(j,i)=eps_all(j,i,iparm)
+ sigmap1(j,i)=sigmap1_all(j,i,iparm)
+ sigmap2(j,i)=sigmap2_all(j,i,iparm)
+ chis(j,i)=chis_all(j,i,iparm)
+ do k=1,4
+ alphasur(k,j,i)=alphasur_all(k,j,i,iparm)
+ wstate(k,j,i)=wstate_all(k,j,i,iparm)
+ enddo
+ nstate(j,i)=nstate_all(j,i,iparm)
+ do k=1,2
+ do l=1,2
+ dhead(l,k,j,i)=dhead_all(l,k,j,i,iparm)
+ enddo
+ enddo
+ do k=1,2
+ dtail(k,j,i)=dtail_all(k,j,i,iparm)
+ enddo
+ epshead(j,i)=epshead_all(j,i,iparm)
+ rborn(j,i)=rborn_all(j,i,iparm)
+ do k=1,2
+ wqdip(k,j,i)=wqdip_all(k,j,i,iparm)
+ enddo
+ wquad(j,i)=wquad_all(j,i,iparm)
+ alphapol(j,i)=alphapol_all(j,i,iparm)
+ do k=1,4
+ alphiso(k,j,i)=alphiso_all(k,j,i,iparm)
+ enddo
+ sigiso1(j,i)=sigiso1_all(j,i,iparm)
+ sigiso2(j,i)=sigiso2_all(j,i,iparm)
+ epsintab(j,i)=epsintab_all(j,i,iparm)
+ enddo
+ enddo
+ do i=1,ntyp
+ chip(i)=chip_all(i,iparm)
+ alp(i)=alp_all(i,iparm)
+ enddo
+c Restore the SCp parameters
+ do i=1,ntyp
+ do j=1,2
+ aad(i,j)=aad_all(i,j,iparm)
+ bad(i,j)=bad_all(i,j,iparm)
+ enddo
+ enddo
+c Restore disulfide-bond parameters
+ ebr=ebr_all(iparm)
+ d0cm=d0cm_all(iparm)
+ akcm=akcm_all(iparm)
+ akth=akth_all(iparm)
+ akct=akct_all(iparm)
+ v1ss=v1ss_all(iparm)
+ v2ss=v2ss_all(iparm)
+ v3ss=v3ss_all(iparm)
+c Restore SC-backbone correlation parameters
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+
+ nterm_sccor(j,i)=nterm_sccor_all(j,i,iparm)
+c do i=1,20
+c do j=1,20
+ 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
+ return
+ end
projects / unres.git / blobdiff