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Fixed eello5, eello6, eturn6, and shortrange RESPA
[unres.git]
/
source
/
unres
/
src_MD-M
/
readpdb.F
diff --git
a/source/unres/src_MD-M/readpdb.F
b/source/unres/src_MD-M/readpdb.F
index
978d0ae
..
3caff57
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-80,7
+80,7
@@
C Calculate the CM of the preceding residue.
endif
C Start new residue.
c write (iout,'(a80)') card
endif
C Start new residue.
c write (iout,'(a80)') card
- read (card(24:26),*) ires
+ read (card(23:26),*) ires
read (card(18:20),'(a3)') res
if (ibeg.eq.1) then
ishift=ires-1
read (card(18:20),'(a3)') res
if (ibeg.eq.1) then
ishift=ires-1
@@
-146,6
+146,7
@@
C 2/15/2013 by Adam: corrected insertion of the last dummy residue
else !unres_pdb
do j=1,3
dcj=(c(j,i-2)-c(j,i-3))/2.0
else !unres_pdb
do j=1,3
dcj=(c(j,i-2)-c(j,i-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i-1)+dcj
c(j,nres+i)=c(j,i)
enddo
c(j,i)=c(j,i-1)+dcj
c(j,nres+i)=c(j,i)
enddo
@@
-165,6
+166,7
@@
C 2/15/2013 by Adam: corrected insertion of the first dummy residue
else !unres_pdb
do j=1,3
dcj=(c(j,i+3)-c(j,i+2))/2.0
else !unres_pdb
do j=1,3
dcj=(c(j,i+3)-c(j,i+2))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i+1)-dcj
c(j,nres+i)=c(j,i)
enddo
c(j,i)=c(j,i+1)-dcj
c(j,nres+i)=c(j,i)
enddo
@@
-199,6
+201,7
@@
C 2/15/2013 by Adam: corrected insertion of the last dummy residue
else
do j=1,3
dcj=(c(j,nres-2)-c(j,nres-3))/2.0
else
do j=1,3
dcj=(c(j,nres-2)-c(j,nres-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
@@
-243,6
+246,7
@@
C Calculate internal coordinates.
& (c(j,nres+ires),j=1,3)
enddo
endif
& (c(j,nres+ires),j=1,3)
enddo
endif
+C print *,"before int_from_cart"
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
do i=1,nres
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
do i=1,nres
@@
-366,7
+370,6
@@
cc enddiag
hfrag(i,j)=hfrag(i,j)-ishift
enddo
enddo
hfrag(i,j)=hfrag(i,j)-ishift
enddo
enddo
-
return
end
c---------------------------------------------------------------------------
return
end
c---------------------------------------------------------------------------
@@
-434,6
+437,7
@@
c vbld(nres)=3.8d0
c vbld_inv(nres)=1.0d0/vbld(2)
c endif
c endif
c vbld_inv(nres)=1.0d0/vbld(2)
c endif
c endif
+ print *,"A TU2"
if (lside) then
do i=2,nres-1
do j=1,3
if (lside) then
do i=2,nres-1
do j=1,3