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[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
readpdb.f
diff --git
a/source/cluster/wham/src-M/readpdb.f
b/source/cluster/wham/src-M/readpdb.f
index
bdc3dc2
..
d6742c6
100644
(file)
--- a/
source/cluster/wham/src-M/readpdb.f
+++ b/
source/cluster/wham/src-M/readpdb.f
@@
-22,7
+22,8
@@
C geometry.
goto 10
else if (card(:3).eq.'TER') then
C End current chain
goto 10
else if (card(:3).eq.'TER') then
C End current chain
- ires_old=ires+1
+ ires_old=ires+2
+ itype(ires_old-1)=ntyp1
itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
@@
-82,13
+83,29
@@
C system
do i=2,nres-1
c write (iout,*) i,itype(i)
if (itype(i).eq.ntyp1) then
do i=2,nres-1
c write (iout,*) i,itype(i)
if (itype(i).eq.ntyp1) then
+ if (itype(i+1).eq.ntyp1) then
+
c write (iout,*) "dummy",i,itype(i)
c write (iout,*) "dummy",i,itype(i)
- do j=1,3
- c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
+C do j=1,3
+C c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
c c(j,i)=(c(j,i-1)+c(j,i+1))/2
c c(j,i)=(c(j,i-1)+c(j,i+1))/2
- dc(j,i)=c(j,i)
- enddo
- endif
+C dc(j,i)=c(j,i)
+C enddo
+ do j=1,3
+ dcj=(c(j,i-2)-c(j,i-3))/2.0
+ c(j,i)=c(j,i-1)+dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ else !itype(i+1).eq.ntyp1
+ do j=1,3
+ dcj=(c(j,i+3)-c(j,i+2))/2.0
+ c(j,i)=c(j,i+1)-dcj
+ c(j,nres+i)=c(j,i)
+ enddo
+C endif !unres_pdb
+ endif !itype(i+1).eq.ntyp1
+ endif !itype.eq.ntyp1
enddo
C Calculate the CM of the last side chain.
call sccenter(ires,iii,sccor)
enddo
C Calculate the CM of the last side chain.
call sccenter(ires,iii,sccor)
@@
-98,7
+115,7
@@
C Calculate the CM of the last side chain.
nres=nres+1
itype(nres)=ntyp1
do j=1,3
nres=nres+1
itype(nres)=ntyp1
do j=1,3
- dcj=c(j,nres-2)-c(j,nres-3)
+ dcj=(c(j,nres-2)-c(j,nres-3))/2.0
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
@@
-116,7
+133,7
@@
C Calculate the CM of the last side chain.
nsup=nsup-1
nstart_sup=2
do j=1,3
nsup=nsup-1
nstart_sup=2
do j=1,3
- dcj=c(j,4)-c(j,3)
+ dcj=(c(j,4)-c(j,3))/2.0
c(j,1)=c(j,2)-dcj
c(j,nres+1)=c(j,1)
enddo
c(j,1)=c(j,2)-dcj
c(j,nres+1)=c(j,1)
enddo
@@
-224,7
+241,7
@@
C-koniec robienia kopidm
1 ' ', 6X,'X',11X,'Y',11X,'Z',
& 10X,'X',11X,'Y',11X,'Z')
110 format (a,'(',i3,')',6f12.5)
1 ' ', 6X,'X',11X,'Y',11X,'Z',
& 10X,'X',11X,'Y',11X,'Z')
110 format (a,'(',i3,')',6f12.5)
-
+ enddo
ishift_pdb=ishift
ishift_pdb=ishift