X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=5b74f874d9c470a0f146b83d5f54bff5ea61f5ef;hb=4bb2cdc2f60d154b9170e189d6a36992128e81f9;hp=8f70874b6f849099d7a6671df9fe624201167327;hpb=fbc0f12bd8022b2c766eb8c350e7bb0451816c1d;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 8f70874..5b74f87 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -138,7 +138,7 @@ 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,2) 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 @@ -893,6 +893,9 @@ c print *,'Finished reading pdb data' 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 @@ -909,7 +912,12 @@ c print *,'Finished reading pdb data' & i,' after ',nsi,' trials' endif enddo +C 10/03/12 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. @@ -1095,10 +1103,10 @@ czscore call geom_to_var(nvar,coord_exp_zs(1,1)) c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup if (constr_dist.gt.0) then call read_dist_constr - call hpb_partition endif + if (nhpb.gt.0) call hpb_partition c write (iout,*) "After read_dist_constr nhpb",nhpb - call flush(iout) +c call flush(iout) if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and. & modecalc.ne.10) then @@ -1813,6 +1821,9 @@ c---------------------------------------------------------------------------- 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)') @@ -2083,38 +2094,38 @@ C Get parameter filenames and open the parameter files. open (isidep,file=sidename,status='old') #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', - & readonly) + &action='read') open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') C Get parameter filenames and open the parameter files. call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',readonly) + open (ibond,file=bondname,status='old',action='read') call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',readonly) + open (ithep,file=thetname,status='old',action='read') #ifndef CRYST_THETA call getenv_loc('THETPARPDB',thetname_pdb) print *,"thetname_pdb ",thetname_pdb - open (ithep_pdb,file=thetname_pdb,status='old',readonly) + open (ithep_pdb,file=thetname_pdb,status='old',action='read') print *,ithep_pdb," opened" #endif call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',readonly) + open (irotam,file=rotname,status='old',action='read') #ifndef CRYST_SC call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',readonly) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') #endif call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',readonly) + open (itorp,file=torname,status='old',action='read') call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',readonly) + open (itordp,file=tordname,status='old',action='read') call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old',readonly) + open (isccor,file=sccorname,status='old',action='read') call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',readonly) + open (ifourier,file=fouriername,status='old',action='read') call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',readonly) + open (ielep,file=elename,status='old',action='read') call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',readonly) + open (isidep,file=sidename,status='old',action='read') #endif #ifndef OLDSCP C @@ -2129,7 +2140,7 @@ C #elif (defined G77) open (iscpp,file=scpname,status='old') #else - open (iscpp,file=scpname,status='old',readonly) + open (iscpp,file=scpname,status='old',action='read') #endif #endif call getenv_loc('PATTERN',patname) @@ -2140,7 +2151,7 @@ C #elif (defined G77) open (icbase,file=patname,status='old') #else - open (icbase,file=patname,status='old',readonly) + open (icbase,file=patname,status='old',action='read') #endif #ifdef MPI C Open output file only for CG processes @@ -2195,6 +2206,7 @@ c print *,"Processor",myrank," fg_rank",fg_rank #if defined(AIX) || defined(PGI) if (me.eq.king .or. .not. out1file) & open(iout,file=outname,status='unknown') +c#define DEBUG #ifdef DEBUG if (fg_rank.gt.0) then write (liczba,'(i3.3)') myrank/nfgtasks @@ -2203,6 +2215,7 @@ c print *,"Processor",myrank," fg_rank",fg_rank & status='unknown') endif #endif +c#undef DEBUG if(me.eq.king) then open(igeom,file=intname,status='unknown',position='append') open(ipdb,file=pdbname,status='unknown') @@ -2214,14 +2227,17 @@ c1out open(iout,file=outname,status='unknown') #else if (me.eq.king .or. .not.out1file) & open(iout,file=outname,status='unknown') +c#define DEBUG #ifdef DEBUG if (fg_rank.gt.0) then + print "Processor",fg_rank," opening output file" write (liczba,'(i3.3)') myrank/nfgtasks write (ll,'(bz,i3.3)') fg_rank open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll, & status='unknown') endif #endif +c#undef DEBUG if(me.eq.king) then open(igeom,file=intname,status='unknown',access='append') open(ipdb,file=pdbname,status='unknown')