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Fixed the "***" issue in PDB output format by shifting the center of each molecule...
[unres.git]
/
source
/
xdrfpdb
/
src
/
xdrf2pdb.F
diff --git
a/source/xdrfpdb/src/xdrf2pdb.F
b/source/xdrfpdb/src/xdrf2pdb.F
index
c33490b
..
592d552
100644
(file)
--- a/
source/xdrfpdb/src/xdrf2pdb.F
+++ b/
source/xdrfpdb/src/xdrf2pdb.F
@@
-17,6
+17,7
@@
external rescode
logical iblnk
external iblnk
external rescode
logical iblnk
external iblnk
+ double precision cm(3)
ifreq=1
is=1
ifreq=1
is=1
@@
-150,6
+151,20
@@
c write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
c(j,i+nres)=coord(j,ii+nres)
enddo
enddo
c(j,i+nres)=coord(j,ii+nres)
enddo
enddo
+c Calculate the CM
+ do j=1,3
+ cm(j)=0.0d0
+ do i=1,nres
+ cm(j)=cm(j)+c(j,i)
+ enddo
+ cm(j)=cm(j)/nres
+ enddo
+ do i=1,nres
+ do j=1,3
+ c(j,i)=c(j,i)-cm(j)
+ c(j,i+nres)=c(j,i+nres)-cm(j)
+ enddo
+ enddo
etot=potE
write (tytul,'(a,i6)') "Structure",kk
call pdbout(etot,tytul,9)
etot=potE
write (tytul,'(a,i6)') "Structure",kk
call pdbout(etot,tytul,9)