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Bug fix for reading single residue from pdb
[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
..
5da38bd
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-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