+++ /dev/null
- 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)
-cd print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
- 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
- x(ialph(i,1))=alph(i)
- x(ialph(i,1)+nside)=omeg(i)
-cd print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),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-------------------------------------------------------------------------
projects / unres.git / blobdiff