X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=9f72992830dde7431a57b1d7593c4a4df02c5625;hb=d09b54932dd8b227a90f50766bae56f6bf66189c;hp=91d7c0783d9f86e92191779705b1784fb11d60ab;hpb=d101c97dea752458d76055fdbae49c26fff03c1f;p=unres.git diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 91d7c07..9f72992 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -81,6 +81,7 @@ C include 'COMMON.INTERACT' include 'COMMON.SETUP' include 'COMMON.SPLITELE' + include 'COMMON.SHIELD' COMMON /MACHSW/ KDIAG,ICORFL,IXDR character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/ character*80 ucase @@ -103,7 +104,7 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0 write (iout,*) "with_theta_constr ",with_theta_constr call readi(controlcard,'SYM',symetr,1) - call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours + call reada(controlcard,'TIMLIM',timlim,2800.0D0) ! default 16 hours unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0 call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes call reada(controlcard,'RMSDBC',rmsdbc,3.0D0) @@ -145,6 +146,18 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword selfguide=(index(controlcard,'SELFGUIDE')) print *,'AFMlog',AFMlog,selfguide,"KUPA" call readi(controlcard,'IPRINT',iprint,0) +C SHIELD keyword sets if the shielding effect of side-chains is used +C 0 denots no shielding is used all peptide are equally despite the +C solvent accesible area +C 1 the newly introduced function +C 2 reseved for further possible developement + call readi(controlcard,'SHIELD',shield_mode,0) +C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then + write(iout,*) "shield_mode",shield_mode +C endif + call readi(controlcard,'TORMODE',tor_mode,0) +C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then + write(iout,*) "torsional and valence angle mode",tor_mode call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) @@ -237,7 +250,7 @@ c Cutoff range for interactions bordliptop=(boxzsize+lipthick)/2.0 bordlipbot=bordliptop-lipthick C endif - if ((bordliptop.gt.boxzsize).or.(borlipbot.lt.0.0)) + if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0)) & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE" buflipbot=bordlipbot+lipbufthick bufliptop=bordliptop-lipbufthick @@ -248,8 +261,24 @@ C endif write(iout,*) "bordlipbot=",bordlipbot write(iout,*) "bufliptop=",bufliptop write(iout,*) "buflipbot=",buflipbot - - + write (iout,*) "SHIELD MODE",shield_mode + if (shield_mode.gt.0) then + pi=3.141592d0 +C VSolvSphere the volume of solving sphere +C print *,pi,"pi" +C rpp(1,1) is the energy r0 for peptide group contact and will be used for it +C there will be no distinction between proline peptide group and normal peptide +C group in case of shielding parameters + VSolvSphere=4.0/3.0*pi*rpp(1,1)**3 + VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3 + write (iout,*) VSolvSphere,VSolvSphere_div +C long axis of side chain + do i=1,ntyp + long_r_sidechain(i)=vbldsc0(1,i) + short_r_sidechain(i)=sigma0(i) + enddo + buff_shield=1.0d0 + endif if (me.eq.king .or. .not.out1file ) & write (iout,*) "DISTCHAINMAX",distchainmax @@ -571,6 +600,7 @@ C include 'COMMON.BOUNDS' include 'COMMON.MD' include 'COMMON.SETUP' + include 'COMMON.SHIELD' character*4 sequence(maxres) integer rescode double precision x(maxvar) @@ -612,6 +642,7 @@ C Read weights of the subsequent energy terms. call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) call reada(weightcard,'TEMP0',temp0,300.0d0) + call reada(weightcard,'WSHIELD',wshield,1.0d0) call reada(weightcard,'WLT',wliptran,0.0D0) if (index(weightcard,'SOFT').gt.0) ipot=6 C 12/1/95 Added weight for the multi-body term WCORR @@ -751,7 +782,7 @@ C 12/1/95 Added weight for the multi-body term WCORR ss_depth=0.0 endif endif - + write (iout,*) "wshield,", wshield if(me.eq.king.or..not.out1file) then write (iout,*) "Parameters of the SS-bond potential:" write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth, @@ -1009,7 +1040,7 @@ c---------------------- call MPI_Finalize(MPI_COMM_WORLD,IERROR) stop 'Error reading reference structure' #endif - 39 call chainbuild + 39 call chainbuild_extconf call setup_var czscore call geom_to_var(nvar,coord_exp_zs(1,1)) nstart_sup=nnt @@ -1082,6 +1113,7 @@ C initial geometry. return else call read_angles(inp,*36) + call chainbuild_extconf endif goto 37 36 write (iout,'(a)') 'Error reading angle file.' @@ -1106,6 +1138,7 @@ C initial geometry. omeg(i)=-120d0*deg2rad if (itype(i).le.0) omeg(i)=-omeg(i) enddo + call chainbuild_extconf else if(me.eq.king.or..not.out1file) & write (iout,'(a)') 'Random-generated initial geometry.' @@ -1973,12 +2006,18 @@ C Get parameter filenames and open the parameter files. open (itorp,file=torname,status='old',readonly,shared) call getenv_loc('TORDPAR',tordname) open (itordp,file=tordname,status='old',readonly,shared) + call getenv_loc('TORKCC',torkccname) + open (itorkcc,file=torkccname,status='old',readonly,shared) + call getenv_loc('THETKCC',thetkccname) + open (ithetkcc,file=thetkccname,status='old',readonly,shared) call getenv_loc('FOURIER',fouriername) open (ifourier,file=fouriername,status='old',readonly,shared) call getenv_loc('ELEPAR',elename) open (ielep,file=elename,status='old',readonly,shared) call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old',readonly,shared) + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old',readonly,shared) #elif (defined CRAY) || (defined AIX) open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', & action='read') @@ -2001,6 +2040,10 @@ c print *,"Processor",myrank," opened file IROTAM" c print *,"Processor",myrank," opened file ITORP" call getenv_loc('TORDPAR',tordname) open (itordp,file=tordname,status='old',action='read') + call getenv_loc('TORKCC',torkccname) + open (itorkcc,file=torkccname,status='old',action='read') + call getenv_loc('THETKCC',thetkccname) + open (ithetkcc,file=thetkccname,status='old',action='read') c print *,"Processor",myrank," opened file ITORDP" call getenv_loc('SCCORPAR',sccorname) open (isccor,file=sccorname,status='old',action='read') @@ -2013,6 +2056,8 @@ c print *,"Processor",myrank," opened file IFOURIER" c print *,"Processor",myrank," opened file IELEP" call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old',action='read') + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old',action='read') c print *,"Processor",myrank," opened file ISIDEP" c print *,"Processor",myrank," opened parameter files" #elif (defined G77) @@ -2030,6 +2075,10 @@ C Get parameter filenames and open the parameter files. open (itorp,file=torname,status='old') call getenv_loc('TORDPAR',tordname) open (itordp,file=tordname,status='old') + call getenv_loc('TORKCC',torkccname) + open (itorkcc,file=torkccname,status='old') + call getenv_loc('THETKCC',thetkccname) + open (ithetkcc,file=thetkccname,status='old') call getenv_loc('SCCORPAR',sccorname) open (isccor,file=sccorname,status='old') call getenv_loc('FOURIER',fouriername) @@ -2038,6 +2087,8 @@ C Get parameter filenames and open the parameter files. open (ielep,file=elename,status='old') call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old') + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old') #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', & readonly) @@ -2054,6 +2105,10 @@ C Get parameter filenames and open the parameter files. open (itorp,file=torname,status='old',readonly) call getenv_loc('TORDPAR',tordname) open (itordp,file=tordname,status='old',readonly) + call getenv_loc('TORKCC',torkccname) + open (itorkcc,file=torkccname,status='old',readonly) + call getenv_loc('THETKCC',thetkccname) + open (ithetkcc,file=thetkccname,status='old',readonly) call getenv_loc('SCCORPAR',sccorname) open (isccor,file=sccorname,status='old',readonly) #ifndef CRYST_THETA