projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
readpdb-mult and other Adam's corrections
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD-5D
/
readpdb.F
diff --git
a/source/cluster/wham/src-HCD-5D/readpdb.F
b/source/cluster/wham/src-HCD-5D/readpdb.F
index
0167c00
..
09e6e4e
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/readpdb.F
+++ b/
source/cluster/wham/src-HCD-5D/readpdb.F
@@
-19,7
+19,7
@@
C geometry.
character*3 seq,res
character*5 atom
character*80 card
character*3 seq,res
character*5 atom
character*80 card
- double precision sccor(3,20)
+ double precision sccor(3,50)
integer rescode
integer iterter(maxres)
efree_temp=0.0d0
integer rescode
integer iterter(maxres)
efree_temp=0.0d0
@@
-61,6
+61,7
@@
c write (2,*) "UNRES_PDB",unres_pdb
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
ishift1=ishift1+1
ibeg=2
! write (iout,*) "Chain ended",ires,ishift,ires_old
@@
-71,7
+72,7
@@
c write (2,*) "UNRES_PDB",unres_pdb
else
call sccenter(ires,iii,sccor)
endif
else
call sccenter(ires,iii,sccor)
endif
-c iii=0
+ iii=0
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
@@
-327,7
+328,7
@@
c---------------------------------------------------------------------------
character*3 seq,res
c character*5 atom
character*80 card
character*3 seq,res
c character*5 atom
character*80 card
- dimension sccor(3,20)
+ dimension sccor(3,50)
integer rescode
logical lside,lprn
if (lprn) then
integer rescode
logical lside,lprn
if (lprn) then
@@
-493,7
+494,7
@@
c---------------------------------------------------------------------------
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'COMMON.CHAIN'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'COMMON.CHAIN'
- dimension sccor(3,20)
+ dimension sccor(3,50)
do j=1,3
sccmj=0.0D0
do i=1,nscat
do j=1,3
sccmj=0.0D0
do i=1,nscat
@@
-555,7
+556,7
@@
C and convert the peptide geometry into virtual-chain geometry.
character*3 seq,res
character*5 atom
character*80 card
character*3 seq,res
character*5 atom
character*80 card
- double precision sccor(3,20)
+ double precision sccor(3,50)
integer rescode,iterter(maxres)
do i=1,maxres
iterter(i)=0
integer rescode,iterter(maxres)
do i=1,maxres
iterter(i)=0
@@
-854,5
+855,3
@@
c & vbld_inv(i+nres)
return
end
return
end
-
-