X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Freadrtns_min.F;h=9d444cfaaa0b9eaec0058dafa716f32115fed104;hb=36bb7272ec54a54533f8066e88288a52753becf7;hp=8aa0305e50fe04b282cce4e99e2987cff9b52703;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F index 8aa0305..9d444cf 100644 --- a/source/unres/src_MIN/readrtns_min.F +++ b/source/unres/src_MIN/readrtns_min.F @@ -66,16 +66,11 @@ C #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 @@ -123,8 +118,7 @@ C Set up the time limit (caution! The time must be input in minutes!) 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) @@ -137,7 +131,7 @@ C Set up the time limit (caution! The time must be input in minutes!) 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 @@ -360,7 +354,7 @@ C 12/1/95 Added weight for the multi-body term WCORR 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, @@ -428,6 +422,9 @@ c print *,'Finished reading pdb data' 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 @@ -437,14 +434,19 @@ c call contact(.false.,ncont_ref,icont_ref,co) 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. @@ -696,7 +698,7 @@ C initial geometry. #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 @@ -723,7 +725,7 @@ c call gen_rand_conf(itmp,*30) #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 @@ -754,9 +756,9 @@ c call gen_rand_conf(itmp,*31) 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 @@ -1040,6 +1042,9 @@ cd enddo 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)')