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multichain geomout corrected
[unres.git]
/
source
/
unres
/
src_MD-M
/
geomout.F
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
ec3ae46
..
80d904d
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-10,7
+10,9
@@
include 'COMMON.DISTFIT'
include 'COMMON.MD'
character*50 tytul
include 'COMMON.DISTFIT'
include 'COMMON.MD'
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 (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
@@
-106,11
+108,11
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
iatom=iatom+1
ica(i)=iatom
if (iti.ne.ntyp1) then
iatom=iatom+1
ica(i)=iatom
if (iti.ne.ntyp1) then
- write (iunit,10) iatom,restyp(iti),chainid(ichain),
+ write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
iatom=iatom+1
& ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
iatom=iatom+1
- write (iunit,20) iatom,restyp(iti),chainid(ichain),
+ write (iunit,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
endif
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
endif