X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=6c5f4eb343d5dd789cc46ab3001851490edd043a;hb=42b30ef61fe3a8077aee8292bd43e4de4e6b8522;hp=f5209725ea3f5396f14383ad7272aec009e7c215;hpb=c65d296f3cdc480d3737eae335a510332b4f0dc8;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index f520972..6c5f4eb 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -629,6 +629,13 @@ c     &  " ivec_start",ivec_start," ivec_end",ivec_end
       else
         call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
       endif
+      if (ntheta_constr.eq.0) then
+        idihconstr_start=1
+        idihconstr_end=0
+      else
+        call int_bounds
+     &  (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
+      endif
 c      nsumgrad=(nres-nnt)*(nres-nnt+1)/2
 c      nlen=nres-nnt+1
       nsumgrad=(nres-nnt)*(nres-nnt+1)/2
@@ -664,6 +671,9 @@ c      nlen=nres-nnt+1
      & ' iset_start',iset_start,' iset_end',iset_end,
      & ' idihconstr_start',idihconstr_start,' idihconstr_end',
      &   idihconstr_end
+     & ' ithetaconstr_start',ithetaconstr_start,' ithetaconstr_end',
+     &   ithetaconstr_end
+
        write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
      &   igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
      &   ' ngrad_end',ngrad_end
@@ -1128,6 +1138,8 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       iphi1_end=nres
       idihconstr_start=1
       idihconstr_end=ndih_constr
+      ithetaconstr_start=1
+      ithetaconstr_end=ntheta_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
       itau_start=4