X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Finitialize_p.F;h=06e556e3ec71cf1465a75f1d0e444f3c14b2d2e8;hb=91c00cbda6c048a29c1f84fb7b361a5fd6b691f3;hp=7ca29e0e94d9871425fe58c5449103b227de7b6d;hpb=56c864c8f0df10ada39d6e0cda4d8d8ed5bfa78d;p=unres.git diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F index 7ca29e0..06e556e 100644 --- a/source/wham/src-M/initialize_p.F +++ b/source/wham/src-M/initialize_p.F @@ -62,6 +62,8 @@ C ihist=30 iweight=31 izsc=32 +C Lipidic input file for parameters range 60-79 + iliptranpar=60 C C Set default weights of the energy terms. C @@ -88,8 +90,10 @@ C enddo do i=1,ntyp do j=1,ntyp - aa(i,j)=0.0D0 - bb(i,j)=0.0D0 + aa_lip(i,j)=0.0D0 + bb_lip(i,j)=0.0D0 + aa_aq(i,j)=0.0D0 + bb_aq(i,j)=0.0D0 augm(i,j)=0.0D0 sigma(i,j)=0.0D0 r0(i,j)=0.0D0 @@ -104,9 +108,13 @@ C sigii(i)=0.0D0 rr0(i)=0.0D0 a0thet(i)=0.0D0 - do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + do j=1,2 + do ichir1=-1,1 + do ichir2=-1,1 + athet(j,i,ichir1,ichir2)=0.0D0 + bthet(j,i,ichir1,ichir2)=0.0D0 + enddo + enddo enddo do j=0,3 polthet(j,i)=0.0D0 @@ -132,15 +140,37 @@ C enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=1,maxtor - itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + do i=-maxtor,maxtor + itortyp(i)=0 + do iblock=1,2 + do j=-maxtor,maxtor + do k=1,maxterm + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo + enddo enddo + do iblock=1,2 + do i=-maxtor,maxtor + do j=-maxtor,maxtor + do k=-maxtor,maxtor + do l=1,maxtermd_1 + v1c(1,l,i,j,k,iblock)=0.0D0 + v1s(1,l,i,j,k,iblock)=0.0D0 + v1c(2,l,i,j,k,iblock)=0.0D0 + v1s(2,l,i,j,k,iblock)=0.0D0 + enddo !l + do l=1,maxtermd_2 + do m=1,maxtermd_2 + v2c(m,l,i,j,k,iblock)=0.0D0 + v2s(m,l,i,j,k,iblock)=0.0D0 + enddo !m + enddo !l + enddo !k + enddo !j + enddo !i + enddo !iblock do i=1,maxres itype(i)=0 itel(i)=0 @@ -158,6 +188,7 @@ C Initialize the bridge arrays do i=1,maxres ihpb(i)=0 jhpb(i)=0 + dyn_ss_mask(i)=.false. enddo C C Initialize timing. @@ -219,27 +250,35 @@ c------------------------------------------------------------------------- include 'COMMON.WEIGHTS' include 'COMMON.FFIELD' data restyp / + &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL', + & 'DSG','DGN','DSN','DTH', + &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER', &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', - &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ + &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ', + &'AIB','ABU','D'/ data onelet / + &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g', + &'a','y','w','v','l','i','f','m','c','x', &'C','M','F','I','L','V','W','Y','A','G','T', - &'S','Q','N','E','D','H','R','K','P','X'/ + &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ data ename / & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ", & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ", & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP", - & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/ + & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN", + & "EAFM","ETHETC","EMPTY"/ data wname / & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", - & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/ + & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC", + & "WLIPTRAN","WAFM","WTHETC","WSHIELD"/ data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0, & 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0, - & 0.0d0,0.0/ - data nprint_ene /21/ + & 0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0/ + data nprint_ene /22/ data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19, - & 16,15,17,20,21/ + & 16,15,17,20,21,24,22,23,1/ end c--------------------------------------------------------------------------- subroutine init_int_table @@ -296,6 +335,7 @@ cd write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb', cd & (ihpb(i),jhpb(i),i=1,nss) do i=nnt,nct-1 scheck=.false. + if (dyn_ss) goto 10 do ii=1,nss if (ihpb(ii).eq.i+nres) then scheck=.true. @@ -505,7 +545,7 @@ C Partition local interactions #else loc_start=2 loc_end=nres-1 - ithet_start=3 + ithet_start=3 ithet_end=nres iphi_start=nnt+3 iphi_end=nct @@ -572,3 +612,47 @@ cd & ' nhpb',nhpb,' link_start=',link_start, cd & ' link_end',link_end return end +c------------------------------------------------------------------------------ + subroutine homology_partition + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' +#ifdef MPI + include 'mpif.h' +#endif + include 'COMMON.SBRIDGE' + include 'COMMON.IOUNITS' +c include 'COMMON.SETUP' + include 'COMMON.CONTROL' + include 'COMMON.CHAIN' + include 'COMMON.INTERACT' + include 'COMMON.HOMRESTR' + write(iout,*)"homology_partition: lim_odl=",lim_odl, + & " lim_dih",lim_dih +#ifdef MPL + call int_bounds(lim_odl,link_start_homo,link_end_homo) + call int_bounds(lim_dih,idihconstr_start_homo, + & idihconstr_end_homo) + idihconstr_start_homo=idihconstr_start_homo+nnt-1+3 + idihconstr_end_homo=idihconstr_end_homo+nnt-1+3 + if (me.eq.king .or. .not. out1file) + & write (iout,*) 'Processor',fg_rank,' CG group',kolor, + & ' absolute rank',MyRank, + & ' lim_odl',lim_odl,' link_start=',link_start_homo, + & ' link_end',link_end_homo,' lim_dih',lim_dih, + & ' idihconstr_start_homo',idihconstr_start_homo, + & ' idihconstr_end_homo',idihconstr_end_homo +#else + link_start_homo=1 + link_end_homo=lim_odl + idihconstr_start_homo=nnt+3 + idihconstr_end_homo=lim_dih+nnt-1+3 + write (iout,*) + & ' lim_odl',lim_odl,' link_start=',link_start_homo, + & ' link_end',link_end_homo,' lim_dih',lim_dih, + & ' idihconstr_start_homo',idihconstr_start_homo, + & ' idihconstr_end_homo',idihconstr_end_homo +#endif + return + end