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readpdb-mult
[unres.git]
/
source
/
wham
/
src-HCD
/
readpdb.F
diff --git
a/source/wham/src-HCD/readpdb.F
b/source/wham/src-HCD/readpdb.F
index
55dcc04
..
9efc6db
100644
(file)
--- a/
source/wham/src-HCD/readpdb.F
+++ b/
source/wham/src-HCD/readpdb.F
@@
-70,7
+70,7
@@
C geometry.
sccalc=.true.
endif
! Read free energy
sccalc=.true.
endif
! Read free energy
- if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
+c if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
! Fish out the ATOM cards.
if (index(card(1:4),'ATOM').gt.0) then
sccalc=.false.
! Fish out the ATOM cards.
if (index(card(1:4),'ATOM').gt.0) then
sccalc=.false.
@@
-91,7
+91,7
@@
c write (2,'(a)') card
! write (iout,*) "Calculating sidechain center iii",iii
if (unres_pdb) then
do j=1,3
! write (iout,*) "Calculating sidechain center iii",iii
if (unres_pdb) then
do j=1,3
- dc(j,ires+nres)=sccor(j,iii)
+ dc(j,ires_old)=sccor(j,iii)
enddo
else
call sccenter(ires_old,iii,sccor)
enddo
else
call sccenter(ires_old,iii,sccor)
@@
-804,8
+804,8
@@
C Calculate internal coordinates.
endif
C Calculate internal coordinates.
c call int_from_cart1(.false.)
endif
C Calculate internal coordinates.
c call int_from_cart1(.false.)
- call int_from_cart(.true.,.true.)
- call sc_loc_geom(.true.)
+ call int_from_cart(.true.,out_template_coord)
+ call sc_loc_geom(.false.)
do i=1,nres
thetaref(i)=theta(i)
phiref(i)=phi(i)
do i=1,nres
thetaref(i)=theta(i)
phiref(i)=phi(i)