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unres Adam's changes
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
readpdb-mult.F
diff --git
a/source/unres/src-HCD-5D/readpdb-mult.F
b/source/unres/src-HCD-5D/readpdb-mult.F
index
76cb6b6
..
12d011e
100644
(file)
--- a/
source/unres/src-HCD-5D/readpdb-mult.F
+++ b/
source/unres/src-HCD-5D/readpdb-mult.F
@@
-163,6
+163,7
@@
c write (2,*) "ires",ires," res ",res!," ity"!,ity
if (atom.eq.'CA' .or. atom.eq.'CH3' .or.
& res.eq.'NHE'.and.atom(:2).eq.'HN') then
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
if (atom.eq.'CA' .or. atom.eq.'CH3' .or.
& res.eq.'NHE'.and.atom(:2).eq.'HN') then
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
+ read(card(61:66),*) bfac(ires)
c write (iout,*) "backbone ",atom
c write (iout,*) ires,res,(c(j,ires),j=1,3)
#ifdef DEBUG
c write (iout,*) "backbone ",atom
c write (iout,*) ires,res,(c(j,ires),j=1,3)
#ifdef DEBUG
@@
-186,7
+187,7
@@
c write (2,*) "iii",iii
endif
enddo
10 if(me.eq.king.or..not.out1file)
endif
enddo
10 if(me.eq.king.or..not.out1file)
- & write (iout,'(a,i5)') ' Nres: ',ires
+ & write (iout,'(a,i7)') ' Nres: ',ires
c write (iout,*) "iii",iii
C Calculate dummy residue coordinates inside the "chain" of a multichain
C system
c write (iout,*) "iii",iii
C Calculate dummy residue coordinates inside the "chain" of a multichain
C system
@@
-321,9
+322,9
@@
C Calculate internal coordinates.
write (iout,'(/a)')
& "Cartesian coordinates of the reference structure"
write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
write (iout,'(/a)')
& "Cartesian coordinates of the reference structure"
write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
- & "Residue ","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+ & "Residue ","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
do ires=1,nres
do ires=1,nres
- write (iout,'(a3,1x,i4,3f8.3,5x,3f8.3)')
+ write (iout,'(a3,1x,i6,3f8.3,5x,3f8.3)')
& restyp(itype(ires)),ires,(c(j,ires),j=1,3),
& (c(j,ires+nres),j=1,3)
enddo
& restyp(itype(ires)),ires,(c(j,ires),j=1,3),
& (c(j,ires+nres),j=1,3)
enddo
@@
-547,7
+548,7
@@
c write (iout,*) "sidechain ",atom
endif
enddo
10 if(me.eq.king.or..not.out1file)
endif
enddo
10 if(me.eq.king.or..not.out1file)
- & write (iout,'(a,i5)') ' Nres: ',ires
+ & write (iout,'(a,i7)') ' Nres: ',ires
C Calculate dummy residue coordinates inside the "chain" of a multichain
C system
nres=ires
C Calculate dummy residue coordinates inside the "chain" of a multichain
C system
nres=ires