include 'COMMON.NAMES'
logical lprint
double precision elpp_6(2,2),elpp_3(2,2),ael6_(2,2),ael3_(2,2)
- double precision app_(2,2),bpp_(2,2),rpp_(2,2)
+ double precision app_(2,2),bpp_(2,2),epp_(2,2),rpp_(2,2)
integer ncont,icont(2,maxcont)
double precision econt(maxcont)
- integer xshift,yshift,zshift
+ double precision boxshift
*
* Load the constants of peptide bond - peptide bond interactions.
* Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
*
* as of 7/06/91.
*
-c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
+c data epp_ / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
data rpp_ / 4.5088d0, 4.5395d0, 4.5395d0, 4.4846d0/
data elpp_6 /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/
data elpp_3 / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
-c write (iout,*) "i",xmedi,ymedi,zmedi
- xmedi=mod(xmedi,boxxsize)
- if (xmedi.lt.0) xmedi=xmedi+boxxsize
- ymedi=mod(ymedi,boxysize)
- if (ymedi.lt.0) ymedi=ymedi+boxysize
- zmedi=mod(zmedi,boxzsize)
- if (zmedi.lt.0) zmedi=zmedi+boxzsize
+ call to_box(xmedi,ymedi,zmedi)
c write (iout,*) "i",xmedi,ymedi,zmedi
do 4 j=i+2,nct-1
c write (iout,*) "i",i," j",j
xj=c(1,j)+0.5*dxj
yj=c(2,j)+0.5*dyj
zj=c(3,j)+0.5*dzj
+ call to_box(xj,yj,zj)
c write (iout,*) "j",xj,yj,zj
- xj=mod(xj,boxxsize)
- if (xj.lt.0) xj=xj+boxxsize
- yj=mod(yj,boxysize)
- if (yj.lt.0) yj=yj+boxysize
- zj=mod(zj,boxzsize)
- if (zj.lt.0) zj=zj+boxzsize
+ xj=boxshift(xj-xmedi,boxxsize)
+ yj=boxshift(yj-ymedi,boxysize)
+ zj=boxshift(zj-zmedi,boxzsize)
c write (iout,*) "j",xj,yj,zj
- dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
-c write (iout,*) "dist",dsqrt(dist_init)
- xj_safe=xj
- yj_safe=yj
- zj_safe=zj
- isubchap=0
- do xshift=-1,1
- do yshift=-1,1
- do zshift=-1,1
- xj=xj_safe+xshift*boxxsize
- yj=yj_safe+yshift*boxysize
- zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
-c write (iout,*) "shift",xshift,yshift,zshift," dist_temp",
-c & dist_temp," dist_init",dist_init
- if(dist_temp.lt.dist_init) then
- dist_init=dist_temp
- xj_temp=xj
- yj_temp=yj
- zj_temp=zj
- isubchap=1
- endif
- enddo
- enddo
- enddo
- if (isubchap.eq.1) then
- xj=xj_temp-xmedi
- yj=yj_temp-ymedi
- zj=zj_temp-zmedi
- else
- xj=xj_safe-xmedi
- yj=yj_safe-ymedi
- zj=zj_safe-zmedi
- endif
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0/(xj*xj+yj*yj+zj*zj)
rmij=sqrt(rrmij)
econt(ncont)=eesij
endif
ees=ees+eesij
-c write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
+c write (iout,*) "i",i," j",j," rij",dsqrt(rij)," eesij",eesij
4 continue
1 continue
if (lprint) then
i2=icont(2,i)
it1=itype(i1)
it2=itype(i2)
- write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
+ write (iout,'(i7,2x,a,i6,2x,a,i6,f10.5)')
& i,restyp(it1),i1,restyp(it2),i2,econt(i)
enddo
endif
i2=icont(2,i)
it1=itype(i1)
it2=itype(i2)
- write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
+ write (iout,'(i7,2x,a,i6,2x,a,i6,f10.5)')
& i,restyp(it1),i1,restyp(it2),i2,econt(i)
enddo
endif
ii1=max0(ii1-1,1)
jj1=max0(jj1-1,1)
nbeta=nbeta+1
- if(lprint)write(iout,'(a,i3,4i4)')'parallel beta',
+ if(lprint)write(iout,'(a,i7,4i6)')'parallel beta',
& nbeta,ii1,i1,jj1,j1
nbfrag=nbfrag+1
if (lprint) then
- write (iout,'(a,i3,4i4)')'antiparallel beta',
+ write (iout,'(a,i3,4i6)')'antiparallel beta',
& nbeta,ii1-1,i1,jj1,j1-1
nstrand=nstrand+1
if (nstrand.le.9) then
- write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ write(12,'(a18,i1,a9,i6,a2,i6,a1)')
& "DefPropRes 'strand",nstrand,
& "' 'num = ",ii1-2,"..",i1-1,"'"
else
- write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ write(12,'(a18,i2,a9,i6,a2,i6,a1)')
& "DefPropRes 'strand",nstrand,
& "' 'num = ",ii1-2,"..",i1-1,"'"
endif
nstrand=nstrand+1
if (nstrand.le.9) then
- write(12,'(a18,i1,a9,i3,a2,i3,a1)')
+ write(12,'(a18,i1,a9,i6,a2,i6,a1)')
& "DefPropRes 'strand",nstrand,
& "' 'num = ",j1-2,"..",jj1-1,"'"
else
- write(12,'(a18,i2,a9,i3,a2,i3,a1)')
+ write(12,'(a18,i2,a9,i6,a2,i6,a1)')
& "DefPropRes 'strand",nstrand,
& "' 'num = ",j1-2,"..",jj1-1,"'"
endif
- write(12,'(a8,4i4)')
+ write(12,'(a8,4i6)')
& "SetNeigh",ii1-2,i1-1,jj1-1,j1-2
endif
endif
projects / unres.git / blobdiff