1) debug of Lorentzian like constrains in cluster 2) introduction of constrains on...

[unres.git] / source / unres / src_MD-M / initialize_p.F

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index a2e2391..bdc3269 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -377,6 +377,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.
@@ -628,6 +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
@@ -662,7 +670,10 @@ c      nlen=nres-nnt+1
      & ' ivec_start',ivec_start,' ivec_end',ivec_end,
      & ' iset_start',iset_start,' iset_end',iset_end,
      & ' idihconstr_start',idihconstr_start,' idihconstr_end',
-     &   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
@@ -1127,6 +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