include 'COMMON.MCM'
c include 'COMMON.MAP'
include 'COMMON.HEADER'
-c include 'COMMON.CSA'
+ include 'COMMON.CSA'
include 'COMMON.CHAIN'
c include 'COMMON.MUCA'
c include 'COMMON.MD'
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "Before sideadd"
+ call intout
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
endif
enddo
endif
+C 10/03/12 Adam: Recalculate coordinates with new side chain positions
+ call chainbuild
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "After sideadd"
+ call intout
endif
if (indpdb.eq.0) then
C READ fragment information!!
C both routines should be in dfa.F file!!
- if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
- & .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+ & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
call init_dfa_vars
print*, 'init_dfa_vars finished!'
call read_dfa_info
endif
C Generate distance constraints, if the PDB structure is to be regularized.
- if (nthread.gt.0) then
- call read_threadbase
- endif
call setup_var
if (me.eq.king .or. .not. out1file)
& call intout