#endif
include 'COMMON.IOUNITS'
include 'COMMON.TIME1'
-c include 'COMMON.THREAD'
include 'COMMON.SBRIDGE'
include 'COMMON.CONTROL'
include 'COMMON.MCM'
-c include 'COMMON.MAP'
include 'COMMON.HEADER'
-c include 'COMMON.CSA'
include 'COMMON.CHAIN'
-c include 'COMMON.MUCA'
-c include 'COMMON.MD'
include 'COMMON.FFIELD'
include 'COMMON.SETUP'
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
dccart=(index(controlcard,'CART').gt.0)
overlapsc=(index(controlcard,'OVERLAP').gt.0)
overlapsc=.not.overlapsc
- searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
- searchsc=.not.searchsc
+ searchsc=(index(controlcard,'SEARCHSC').gt.0)
sideadd=(index(controlcard,'SIDEADD').gt.0)
energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
outpdb=(index(controlcard,'PDBOUT').gt.0)
call readi(controlcard,'MAXGEN',maxgen,10000)
call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
call readi(controlcard,"KDIAG",kdiag,0)
- call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
+ call readi(controlcard,"RESCALE_MODE",rescale_mode,0)
if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
& write (iout,*) "RESCALE_MODE",rescale_mode
split_ene=index(controlcard,'SPLIT_ENE').gt.0
bad(i,1)=scalscp*bad(i,1)
bad(i,2)=scalscp*bad(i,2)
enddo
- call rescale_weights(t_bath)
+c call rescale_weights(t_bath)
if(me.eq.king.or..not.out1file)
& write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
c 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
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
-c call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
nsi=nsi+1
enddo
if(fail) write(iout,*)'Adding sidechain failed for res ',
& i,' after ',nsi,' trials'
endif
enddo
+C 9/29/12 Adam: Recalculate coordinates with new side chain positions
+ call chainbuild
endif
+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 sequence if not taken from the pdb file.
#endif
do itrial=1,100
itmp=1
-c call gen_rand_conf(itmp,*30)
+ call gen_rand_conf(itmp,*30)
goto 40
30 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial
#else
do itrial=1,100
itmp=1
-c call gen_rand_conf(itmp,*31)
+ call gen_rand_conf(itmp,*31)
goto 40
31 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial
endif
C Generate distance constraints, if the PDB structure is to be regularized.
- if (nthread.gt.0) then
- call read_threadbase
- endif
+c if (nthread.gt.0) then
+c call read_threadbase
+c endif
call setup_var
if (me.eq.king .or. .not. out1file)
& call intout
call readi(minimcard,'MINFUN',minfun,maxmin)
call reada(minimcard,'TOLF',tolf,1.0D-2)
call reada(minimcard,'RTOLF',rtolf,1.0D-4)
+ print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
+ print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
+ print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
write (iout,'(/80(1h*)/20x,a/80(1h*))')
& 'Options in energy minimization:'
write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')