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update
[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
ce256df
..
4ef656f
100644
(file)
--- a/
source/cluster/wham/src-M/geomout.F
+++ b/
source/cluster/wham/src-M/geomout.F
@@
-19,7
+19,7
@@
ires=0
do i=nnt,nct
iti=itype(i)
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
@@
-28,22
+28,22
@@
iatom=iatom+1
ica(i)=iatom
write (ipdb,10) iatom,restyp(iti),chainid(ichain),
iatom=iatom+1
ica(i)=iatom
write (ipdb,10) iatom,restyp(iti),chainid(ichain),
- & ires,(c(j,i),j=1,3)
+ & 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),
if (iti.ne.10) then
iatom=iatom+1
write (ipdb,20) iatom,restyp(iti),chainid(ichain),
- & ires,(c(j,nres+i),j=1,3)
+ & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
endif
endif
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1)
write (ipdb,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
@@
-54,8
+54,8
@@
write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
enddo
write (ipdb,'(a6)') 'ENDMDL'
write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
enddo
write (ipdb,'(a6)') 'ENDMDL'
- 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,f15.3)
- 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,f15.3)
+ 10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
+ 20 FORMAT ('ATOM',I7,' CB ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
30 FORMAT ('CONECT',8I5)
return
end
30 FORMAT ('CONECT',8I5)
return
end