X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Finitialize_p.F;h=8b01a36ea54c355e39cc50d047c265b2ffaffd0b;hb=7006db11d703450fb82ce20cfc53f74614334362;hp=c17f282dafeec087eeaf8c74d59e245c1a1cb79c;hpb=c178c4bf1edc0f3aa85bc1c3e652b6611a8899e4;p=unres.git diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F index c17f282..8b01a36 100644 --- a/source/cluster/wham/src-M/initialize_p.F +++ b/source/cluster/wham/src-M/initialize_p.F @@ -58,6 +58,7 @@ C ibond=28 isccor=29 jrms=30 + iliptran=60 C C Set default weights of the energy terms. C @@ -84,8 +85,10 @@ C enddo do i=1,ntyp do j=1,ntyp - aa(i,j)=0.0D0 - bb(i,j)=0.0D0 + aa_aq(i,j)=0.0D0 + bb_aq(i,j)=0.0D0 + aa_lip(i,j)=0.0D0 + bb_lip(i,j)=0.0D0 augm(i,j)=0.0D0 sigma(i,j)=0.0D0 r0(i,j)=0.0D0 @@ -101,8 +104,12 @@ C rr0(i)=0.0D0 a0thet(i)=0.0D0 do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + 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 @@ -128,15 +135,37 @@ C enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=1,maxtor + do i=-maxtor,maxtor itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 - enddo - enddo + 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 @@ -214,24 +243,32 @@ c------------------------------------------------------------------------- include 'COMMON.NAMES' 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", - & "ESTR","ESCCOR","EVDW2_14","","EVDW_T"/ + & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN", + & "EAFM","ETHETC"/ data wname / & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", - & "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14","","WSC"/ - data nprint_ene /21/ + & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC", + & "WLIPTRAN","WAFM","WTHETC"/ + 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/ end c--------------------------------------------------------------------------- subroutine init_int_table @@ -288,6 +325,7 @@ 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. @@ -341,7 +379,7 @@ cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj nint_gr(i)=1 istart(i,1)=i+1 iend(i,1)=nct - ind_scint=int_scint+nct-i + ind_scint=ind_scint+nct-i #endif endif #ifdef MPL @@ -564,3 +602,45 @@ 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' +#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-nnt+1,idihconstr_start_homo, + & idihconstr_end_homo) + idihconstr_start_homo=idihconstr_start_homo+nnt-1 + idihconstr_end_homo=idihconstr_end_homo+nnt-1 + 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 + idihconstr_end_homo=lim_dih + 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