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multichain geomout corrected
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
geomout.F
diff --git
a/source/cluster/wham/src-M/geomout.F
b/source/cluster/wham/src-M/geomout.F
index
4ef656f
..
457b3cf
100644
(file)
--- a/
source/cluster/wham/src-M/geomout.F
+++ b/
source/cluster/wham/src-M/geomout.F
@@
-10,7
+10,8
@@
include 'COMMON.SBRIDGE'
include 'COMMON.TEMPFAC'
character*50 tytul
include 'COMMON.SBRIDGE'
include 'COMMON.TEMPFAC'
character*50 tytul
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+ character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/
dimension ica(maxres)
write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
& ' ENERGY ',etot,' RMS ',rmsd
dimension ica(maxres)
write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
& ' ENERGY ',etot,' RMS ',rmsd
@@
-27,11
+28,11
@@
ires=ires+1
iatom=iatom+1
ica(i)=iatom
ires=ires+1
iatom=iatom+1
ica(i)=iatom
- write (ipdb,10) iatom,restyp(iti),chainid(ichain),
+ write (ipdb,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
if (iti.ne.10) then
iatom=iatom+1
& ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
if (iti.ne.10) then
iatom=iatom+1
- write (ipdb,20) iatom,restyp(iti),chainid(ichain),
+ write (ipdb,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif
& ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif