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energy_dec to logical
[unres.git]
/
source
/
unres
/
src_CSA_DiL
/
readrtns_csa.F
diff --git
a/source/unres/src_CSA_DiL/readrtns_csa.F
b/source/unres/src_CSA_DiL/readrtns_csa.F
index
b910bfa
..
112514f
100644
(file)
--- a/
source/unres/src_CSA_DiL/readrtns_csa.F
+++ b/
source/unres/src_CSA_DiL/readrtns_csa.F
@@
-455,6
+455,9
@@
c print *,'Finished reading pdb data'
call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
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
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
@@
-472,6
+475,11
@@
c call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
endif
enddo
endif
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
endif
if (indpdb.eq.0) then
@@
-493,8
+501,8
@@
C Assign initial virtual bond lengths
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(itype(i))
- vbld_inv(i+nres)=dsc_inv(itype(i))
+ vbld(i+nres)=dsc(iabs(itype(i)))
+ vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
@@
-730,6
+738,7
@@
C initial geometry.
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
+ if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
else
if(me.eq.king.or..not.out1file)
enddo
else
if(me.eq.king.or..not.out1file)
@@
-800,9
+809,6
@@
c call gen_rand_conf(itmp,*31)
endif
C Generate distance constraints, if the PDB structure is to be regularized.
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
call setup_var
if (me.eq.king .or. .not. out1file)
& call intout