X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=ab7b8086367cccaf8adacc8113299cc7d1473a27;hb=eee3a1e3f0ccd607d4ca71f73afaea1fb952a05c;hp=bcd749ff0a531c88ae2ff4575f0d4355a793cc72;hpb=107ad1479c841e0b44ead7c961c78ca528be291c;p=unres.git diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index bcd749f..ab7b808 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -241,10 +241,10 @@ C endif if ((lipbufthick*2.0d0).gt.lipthick) &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF" endif - write(iout,*) "bordliptop=",bordliptop - write(iout,*) "bordlipbot=",bordlipbot - write(iout,*) "bufliptop=",bufliptop - write(iout,*) "buflipbot=",buflipbot +c write(iout,*) "bordliptop=",bordliptop +c write(iout,*) "bordlipbot=",bordlipbot +c write(iout,*) "bufliptop=",bufliptop +c write(iout,*) "buflipbot=",buflipbot if (me.eq.king .or. .not.out1file ) @@ -980,7 +980,7 @@ czscore call geom_to_var(nvar,coord_exp_zs(1,1)) c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup call flush(iout) if (constr_dist.gt.0) call read_dist_constr - write (iout,*) "After read_dist_constr nhpb",nhpb +c write (iout,*) "After read_dist_constr nhpb",nhpb if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp if(me.eq.king.or..not.out1file) & write (iout,*) 'Contact order:',co @@ -1107,6 +1107,53 @@ C initial geometry. omeg(i)=-120d0*deg2rad if (itype(i).le.0) omeg(i)=-omeg(i) enddo +c from old chainbuild +C +C Define the origin and orientation of the coordinate system and locate the +C first three CA's and SC(2). +C + call orig_frame +* +* Build the alpha-carbon chain. +* + do i=4,nres + call locate_next_res(i) + enddo +C +C First and last SC must coincide with the corresponding CA. +C + do j=1,3 + dc(j,nres+1)=0.0D0 + dc_norm(j,nres+1)=0.0D0 + dc(j,nres+nres)=0.0D0 + dc_norm(j,nres+nres)=0.0D0 + c(j,nres+1)=c(j,1) + c(j,nres+nres)=c(j,nres) + enddo +C +C Define the origin and orientation of the coordinate system and locate the +C first three CA's and SC(2). +C + call orig_frame +* +* Build the alpha-carbon chain. +* + do i=4,nres + call locate_next_res(i) + enddo +C +C First and last SC must coincide with the corresponding CA. +C + do j=1,3 + dc(j,nres+1)=0.0D0 + dc_norm(j,nres+1)=0.0D0 + dc(j,nres+nres)=0.0D0 + dc_norm(j,nres+nres)=0.0D0 + c(j,nres+1)=c(j,1) + c(j,nres+nres)=c(j,nres) + enddo + +c else if(me.eq.king.or..not.out1file) & write (iout,'(a)') 'Random-generated initial geometry.' @@ -1782,6 +1829,8 @@ c---------------------------------------------------------------------------- include 'DIMENSIONS' include 'COMMON.MINIM' include 'COMMON.IOUNITS' + include 'COMMON.CONTROL' + include 'COMMON.SETUP' character*80 ucase character*320 minimcard call card_concat(minimcard) @@ -1794,12 +1843,18 @@ c---------------------------------------------------------------------------- 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) +#ifdef MPI + if (.not. out1file .or. me.eq.king) then +#endif write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') & 'MaxMin:',MaxMin,' MaxFun:',MaxFun, & 'MinMin:',MinMin,' MinFun:',MinFun, & ' TolF:',TolF,' RTolF:',RTolF +#ifdef MPI + endif +#endif return end c---------------------------------------------------------------------------- @@ -2589,13 +2644,17 @@ c Alternative: reading from input read2sigma=(index(controlcard,'READ2SIGMA').gt.0) start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0) if(.not.read2sigma.and.start_from_model) then - write(iout,*) 'START_FROM_MODELS works only with READ2SIGMA' + if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) + & write(iout,*) 'START_FROM_MODELS works only with READ2SIGMA' start_from_model=.false. endif - if(start_from_model) write(iout,*) 'START_FROM_MODELS is ON' + if(start_from_model .and. (me.eq.king .or. .not. out1file)) + & write(iout,*) 'START_FROM_MODELS is ON' if(start_from_model .and. rest) then - write(iout,*) 'START_FROM_MODELS is OFF' - write(iout,*) 'remove restart keyword from input' + if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then + write(iout,*) 'START_FROM_MODELS is OFF' + write(iout,*) 'remove restart keyword from input' + endif endif if (homol_nset.gt.1)then call card_concat(controlcard) @@ -2619,7 +2678,7 @@ cd call flush(iout) lim_odl=0 lim_dih=0 c - write(iout,*) 'nnt=',nnt,'nct=',nct +c write(iout,*) 'nnt=',nnt,'nct=',nct c do i = nnt,nct do k=1,constr_homology @@ -2638,11 +2697,8 @@ c do k=1,constr_homology read(inp,'(a)') pdbfile -c Next stament causes error upon compilation (?) -c if(me.eq.king.or. .not. out1file) -c write (iout,'(2a)') 'PDB data will be read from file ', -c & pdbfile(:ilen(pdbfile)) - write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file', + if(me.eq.king .or. .not. out1file) + & write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file', & pdbfile(:ilen(pdbfile)) open(ipdbin,file=pdbfile,status='old',err=33) goto 34 @@ -2691,7 +2747,8 @@ c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore rescore(k,i_tmp)=rescore_tmp rescore2(k,i_tmp)=rescore2_tmp rescore3(k,i_tmp)=rescore3_tmp - write(iout,'(a7,i5,3f10.5,i5)') "rescore", + if (.not. out1file .or. me.eq.king) + & write(iout,'(a7,i5,3f10.5,i5)') "rescore", & i_tmp,rescore2_tmp,rescore_tmp, & rescore3_tmp,idomain_tmp else @@ -2883,8 +2940,13 @@ c liiflag=.false. iistart=ii endif - if (ii_in_use(ii).ne.0.and..not.liiflag) then - iishift=ii-iistart + if (ii_in_use(ii).ne.0.and..not.liiflag.or. + & .not.liiflag.and.ii.eq.lim_odl) then + if (ii.eq.lim_odl) then + iishift=ii-iistart+1 + else + iishift=ii-iistart + endif liiflag=.true. do ki=iistart,lim_odl-iishift ires_homo(ki)=ires_homo(ki+iishift)