subroutine geom_to_var(n,x) C C Transfer the geometry parameters to the variable array. C The positions of variables are as follows: C 1. Virtual-bond torsional angles: 1 thru nres-3 C 2. Virtual-bond valence angles: nres-2 thru 2*nres-5 C 3. The polar angles alpha of local SC orientation: 2*nres-4 thru C 2*nres-4+nside C 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1 C thru 2*nre-4+2*nside C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.CHAIN' double precision x(n) c print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar c print *,"n",n do i=4,nres x(i-3)=phi(i) cd print *,i,i-3,phi(i) enddo if (n.eq.nphi) return do i=3,nres x(i-2+nphi)=theta(i) cd print *,i,i-2+nphi,theta(i) enddo if (n.eq.nphi+ntheta) return do i=2,nres-1 if (ialph(i,1).gt.0) then c print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i) x(ialph(i,1))=alph(i) x(ialph(i,1)+nside)=omeg(i) endif enddo return end C-------------------------------------------------------------------- subroutine var_to_geom(n,x) C C Update geometry parameters according to the variable array. C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' include 'COMMON.IOUNITS' dimension x(n) logical change,reduce change=reduce(x) if (n.gt.nphi+ntheta) then do i=1,nside ii=ialph(i,2) alph(ii)=x(nphi+ntheta+i) omeg(ii)=pinorm(x(nphi+ntheta+nside+i)) enddo endif do i=4,nres phi(i)=x(i-3) enddo if (n.eq.nphi) return do i=3,nres theta(i)=x(i-2+nphi) if (theta(i).eq.pi) theta(i)=0.99d0*pi x(i-2+nphi)=theta(i) enddo return end c------------------------------------------------------------------------- logical function convert_side(alphi,omegi) implicit none double precision alphi,omegi double precision pinorm include 'COMMON.GEO' convert_side=.false. C Apply periodicity restrictions. if (alphi.gt.pi) then alphi=dwapi-alphi omegi=pinorm(omegi+pi) convert_side=.true. endif return end c------------------------------------------------------------------------- logical function reduce(x) C C Apply periodic restrictions to variables. C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' logical zm,zmiana,convert_side dimension x(nvar) zmiana=.false. do i=4,nres x(i-3)=pinorm(x(i-3)) enddo if (nvar.gt.nphi+ntheta) then do i=1,nside ii=nphi+ntheta+i iii=ii+nside x(ii)=thetnorm(x(ii)) x(iii)=pinorm(x(iii)) C Apply periodic restrictions. zm=convert_side(x(ii),x(iii)) zmiana=zmiana.or.zm enddo endif if (nvar.eq.nphi) return do i=3,nres ii=i-2+nphi iii=i-3 x(ii)=dmod(x(ii),dwapi) C Apply periodic restrictions. if (x(ii).gt.pi) then zmiana=.true. x(ii)=dwapi-x(ii) if (iii.gt.0) x(iii)=pinorm(x(iii)+pi) if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi) ii=ialph(i-1,1) if (ii.gt.0) then x(ii)=dmod(pi-x(ii),dwapi) x(ii+nside)=pinorm(-x(ii+nside)) zm=convert_side(x(ii),x(ii+nside)) endif else if (x(ii).lt.-pi) then zmiana=.true. x(ii)=dwapi+x(ii) ii=ialph(i-1,1) if (ii.gt.0) then x(ii)=dmod(pi-x(ii),dwapi) x(ii+nside)=pinorm(-pi-x(ii+nside)) zm=convert_side(x(ii),x(ii+nside)) endif else if (x(ii).lt.0.0d0) then zmiana=.true. x(ii)=-x(ii) if (iii.gt.0) x(iii)=pinorm(x(iii)+pi) if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi) ii=ialph(i-1,1) if (ii.gt.0) then x(ii+nside)=pinorm(-x(ii+nside)) zm=convert_side(x(ii),x(ii+nside)) endif endif enddo reduce=zmiana return end c-------------------------------------------------------------------------- double precision function thetnorm(x) C This function puts x within [0,2Pi]. implicit none double precision x,xx include 'COMMON.GEO' xx=dmod(x,dwapi) if (xx.lt.0.0d0) xx=xx+dwapi if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi thetnorm=xx return end C-------------------------------------------------------------------- subroutine var_to_geom_restr(n,xx) C C Update geometry parameters according to the variable array. C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.GEO' include 'COMMON.IOUNITS' dimension x(maxvar),xx(maxvar) logical change,reduce call xx2x(x,xx) change=reduce(x) do i=1,nside ii=ialph(i,2) alph(ii)=x(nphi+ntheta+i) omeg(ii)=pinorm(x(nphi+ntheta+nside+i)) enddo do i=4,nres phi(i)=x(i-3) enddo do i=3,nres theta(i)=x(i-2+nphi) if (theta(i).eq.pi) theta(i)=0.99d0*pi x(i-2+nphi)=theta(i) enddo return end c-------------------------------------------------------------------------