ihpb(i)=0
jhpb(i)=0
enddo
+ do i=1,maxres
+ dyn_ss_mask(i)=.false.
+ enddo
C
C Initialize timing.
C
& "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",""/
+ & "ESTR","ESCCOR","EVDW2_14","EDIHCNSTR","EHOMOLOGY",
+ & "DFA DIS","DFA TOR","DFA NEI","DFA BET"," "," "/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14",""/
- data nprint_ene /18/
+ & "WHPB","WVDWPP","WBOND","WSCCOR","WSCP14","WDIHCNSTR",
+ & "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "," "/
+ data nprint_ene /23/
data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,16,15,18,19,
- & 20/
+ & 20,21,22,23,24,25/
end
c---------------------------------------------------------------------------
subroutine init_int_table
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
+ if (dyn_ss) go to 10
jj=jhpb(ii)-nres
goto 10
endif
call int_bounds(nct-nnt-2,iphi_start,iphi_end)
iphi_start=iphi_start+nnt+2
iphi_end=iphi_end+nnt+2
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
if (lprint) then
write (iout,*) 'Processor:',MyID,
& ' loc_start',loc_start,' loc_end',loc_end,
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
+ itau_start=4
+ itau_end=nres
+
#endif
return
end
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