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Fixed the addition of dummy chain ends to structures read from UNRES PDB files
[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
edd478e
..
8b6f331
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-16,7
+16,9
@@
C geometry.
character*3 seq,atom,res
character*80 card
dimension sccor(3,20)
character*3 seq,atom,res
character*80 card
dimension sccor(3,20)
+ double precision e1(3),e2(3),e3(3)
integer rescode
integer rescode
+ logical fail
ibeg=1
lsecondary=.false.
nhfrag=0
ibeg=1
lsecondary=.false.
nhfrag=0
@@
-140,9
+142,16
@@
C Calculate the CM of the last side chain.
nres=nres+1
itype(nres)=21
if (unres_pdb) then
nres=nres+1
itype(nres)=21
if (unres_pdb) then
- c(1,nres)=c(1,nres-1)+3.8d0
- c(2,nres)=c(2,nres-1)
- c(3,nres)=c(3,nres-1)
+C 2/15/2013 by Adam: corrected insertion of the last dummy residue
+ call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail)
+ if (fail) then
+ e2(1)=0.0d0
+ e2(2)=1.0d0
+ e2(3)=0.0d0
+ endif
+ do j=1,3
+ c(j,nres)=c(j,nres-1)-3.8d0*e2(j)
+ enddo
else
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
else
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
@@
-164,9
+173,16
@@
C Calculate the CM of the last side chain.
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
- c(1,1)=c(1,2)-3.8d0
- c(2,1)=c(2,2)
- c(3,1)=c(3,2)
+C 2/15/2013 by Adam: corrected insertion of the first dummy residue
+ call refsys(2,3,4,e1,e2,e3,fail)
+ if (fail) then
+ e2(1)=0.0d0
+ e2(2)=1.0d0
+ e2(3)=0.0d0
+ endif
+ do j=1,3
+ c(j,1)=c(j,2)-3.8d0*e2(j)
+ enddo
else
do j=1,3
dcj=c(j,4)-c(j,3)
else
do j=1,3
dcj=c(j,4)-c(j,3)