ientout=19
ibond=28
isccor=29
+ ientin=38
C
C WHAM files
C
&'C','M','F','I','L','V','W','Y','A','G','T',
&'S','Q','N','E','D','H','R','K','P','X'/
data potname /'LJ','LJK','BP','GB','GBV'/
- data ename /
+ 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"/
+ & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
+ & "ESTR ","EVDW2_14 ","ESCCOR ", " ","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","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
- 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/
- data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
- & 16,15,17,20,21/
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14","WSCCOR"," ","WDIHCNSTR",
+ & "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "/
+ data nprint_ene /24/
+ data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
+ & 21,23,24,25,26,0,0,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table
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