wham & cluster src_MD-M new HOMOL energy

[unres.git] / source / cluster / wham / src-M / initialize_p.F

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index 8b01a36..4a6aa4c 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -260,15 +260,15 @@ c-------------------------------------------------------------------------
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
      &   "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
-     &   "EAFM","ETHETC"/
+     &   "EAFM","ETHETC","ESAXS"/
       data wname /
      &   "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
      &   "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
      &   "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
-     &   "WLIPTRAN","WAFM","WTHETC"/
-      data nprint_ene /22/
+     &   "WLIPTRAN","WAFM","WTHETC","WSAXS"/
+      data nprint_ene /23/
       data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
-     &  16,15,17,20,21,24,22,23/
+     &  16,15,17,20,21,24,22,23,25/
       end 
 c---------------------------------------------------------------------------
       subroutine init_int_table
@@ -281,6 +281,7 @@ c---------------------------------------------------------------------------
 #ifdef MPL
       include 'COMMON.INFO'
 #endif
+      include 'COMMON.CONTROL'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.LOCAL'
@@ -516,6 +517,7 @@ C Partition local interactions
       call int_bounds(nres-3,itau_start,itau_end)
       itau_start=itau_start+3
       itau_end=itau_end+3
+      call int_bounds(nsaxs,isaxs_start,isaxs_end)
       if (lprint) then 
         write (iout,*) 'Processor:',MyID,
      & ' loc_start',loc_start,' loc_end',loc_end,
@@ -541,6 +543,9 @@ C Partition local interactions
       iphi_end=nct
       itau_start=4
       itau_end=nres
+      isaxs_start=1
+      isaxs_end=nsaxs
+      write (iout,*) "OSAXS_START",isaxs_start," ISAXS_END",isaxs_end
 #endif
       return
       end 
@@ -620,10 +625,10 @@ c      include 'COMMON.SETUP'
      &   " 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,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      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,
@@ -634,8 +639,8 @@ c      include 'COMMON.SETUP'
 #else
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      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,