X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Finitialize_p.F;h=8ca4c0b96f69f3e20ee50b04c540d1a4d1daa8b9;hb=9f404689ffc3f2973cd1ca4f6711cb955a6867af;hp=6562302865bf2dc74e04aa7668bb8b673652df63;hpb=357148eb01c1ea7e5cfd362d34f1e1ab61c8f2a8;p=unres.git

diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F
index 6562302..8ca4c0b 100644
--- a/source/wham/src/initialize_p.F
+++ b/source/wham/src/initialize_p.F
@@ -56,6 +56,7 @@ C
       ientout=19
       ibond=28
       isccor=29
+      ientin=38
 C
 C WHAM files
 C
@@ -233,12 +234,12 @@ c-------------------------------------------------------------------------
      &   "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
      &   "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
      &   "ESTR ","EVDW2_14 ","ESCCOR ", " ","EDIHCNSTR","EHOMOLOGY",
-     &   "DFA DIS","DFA TOR","DFA NEI","DFA BET"/
+     &   "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",
      &   "WSTRAIN","WVDWPP","WBOND","SCAL14","WSCCOR"," ","WDIHCNSTR",
-     &   "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"/
+     &   "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/
@@ -580,6 +581,7 @@ c------------------------------------------------------------------------------
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
 #ifdef MPI
       include 'mpif.h'
 #endif
@@ -594,10 +596,10 @@ 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,
@@ -608,8 +610,8 @@ 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,