X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Felecont.f;fp=source%2Funres%2Fsrc-HCD-5D%2Felecont.f;h=7c024eaaec7fb96f5ea6ee6153495cefb94f99dd;hb=58980cd5a21077fd523753ffccc036765ef70d82;hp=bf9056a617ccee1c16f1bd7c4ad06a4bd137aab5;hpb=d02292725c202ff9c2749beac934bf1630f9017e;p=unres.git diff --git a/source/unres/src-HCD-5D/elecont.f b/source/unres/src-HCD-5D/elecont.f index bf9056a..7c024ea 100644 --- a/source/unres/src-HCD-5D/elecont.f +++ b/source/unres/src-HCD-5D/elecont.f @@ -9,7 +9,7 @@ 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) double precision boxshift @@ -20,7 +20,7 @@ * * 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/ @@ -55,7 +55,6 @@ c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/ zmedi=zi+0.5*dzi call to_box(xmedi,ymedi,zmedi) c write (iout,*) "i",xmedi,ymedi,zmedi -c write (iout,*) "i",xmedi,ymedi,zmedi do 4 j=i+2,nct-1 c write (iout,*) "i",i," j",j if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4 @@ -74,11 +73,12 @@ 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 -c write (iout,*) "j",xj,yj,zj call to_box(xj,yj,zj) - xj=boxshift(xj-xi,boxxsize) - yj=boxshift(yj-yi,boxysize) - zj=boxshift(zj-zi,boxzsize) +c write (iout,*) "j",xj,yj,zj + xj=boxshift(xj-xmedi,boxxsize) + yj=boxshift(yj-ymedi,boxysize) + zj=boxshift(zj-zmedi,boxzsize) +c write (iout,*) "j",xj,yj,zj rij=xj*xj+yj*yj+zj*zj rrmij=1.0/(xj*xj+yj*yj+zj*zj) rmij=sqrt(rrmij) @@ -105,7 +105,7 @@ c write (iout,*) "j",xj,yj,zj 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 @@ -118,7 +118,7 @@ c write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij 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 @@ -204,7 +204,7 @@ c enddo 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 @@ -267,7 +267,7 @@ cd write (iout,*) i1,j1,not_done 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 @@ -442,29 +442,29 @@ cd write (iout,*) i1,j1,not_done 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