read2sigma supports separate domain definition in each *sco file

diff --git a/source/unres/src_MD/COMMON.MD b/source/unres/src_MD/COMMON.MD
index 7f8a20f..cbb474f 100644 (file)
--- a/source/unres/src_MD/COMMON.MD
+++ b/source/unres/src_MD/COMMON.MD
@@ -54,16 +54,18 @@ c
       integer nresn,nyosh,nnos
       double precision glogs,qmass,vlogs,xlogs
       logical large,print_compon,tbf,rest,reset_moment,reset_vel,
-     & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp,preminim
+     & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp,preminim,
+     & l_homo(max_template,maxdim)
       integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
      & nginv_start,nginv_counts,myginv_ng_count
+
       common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
      & dutheta,dugamma,duscdiff,duscdiffx,
      & wfrag_back,nfrag_back,ifrag_back
        common /homrestr/ odl,dih,sigma_dih,sigma_odl,
      & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
      & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
-     & idomain
+     & idomain,l_homo
 c
 c    FP (30/10/2014,04/03/2015)
 c      

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index 298cff3..a3de06b 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -69,7 +69,7 @@ GAB: ${object} xdrf/libxdrf.a
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
 #E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-200.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-202.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 5be1ec5..7d54a78 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6038,6 +6038,7 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
          do k=1,constr_homology
+           if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 3aa5fd6..4fd5a31 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2719,7 +2719,7 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*2 kic2
       character*24 model_ki_dist, model_ki_angle
       character*500 controlcard
-      integer ki, i, j, k, l
+      integer ki, i, j, k, l, ii_in_use(maxdim)
       logical lprn /.true./
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
@@ -2772,6 +2772,14 @@ c
       lim_theta=0
       lim_xx=0
 c
+      ii=0
+      do i = nnt,nct-2 
+        do j=i+2,nct 
+        ii=ii+1
+        ii_in_use(ii)=0
+        enddo
+      enddo
+
       do k=1,constr_homology
 
 c
@@ -2849,8 +2857,11 @@ c         do i = nnt,nct-2 ! alternative for bounds as used to assign dist restr
 c           do j=i+2,nct ! ibid
 
             if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
-
+                  
               ii=ii+1
+              ii_in_use(ii)=1
+              l_homo(k,ii)=.true.
+
 c             write (iout,*) "k",k
 c             write (iout,*) "i",i," j",j," constr_homology",
 c    &                       constr_homology
@@ -2913,9 +2924,13 @@ c             sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii)
 c
 c             sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?)
 c    &                        sigma_odl_temp(i,j,k)  ! not inverse because of use of res. similarity
+            else
+              ii=ii+1
+              l_homo(k,ii)=.false.
             endif
             enddo
           enddo
+        lim_odl=ii
         endif
 c
 c     Theta, dihedral and SC retraints
@@ -2956,9 +2971,8 @@ c                          rescore(k,i-2)*rescore(k,i-3)  !  right expression ?
 c   Instead of res sim other local measure of b/b str reliability possible
             sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
 c           sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
-            if (i-nnt-2.gt.lim_dih) lim_dih=i-nnt-2 ! right?
-c           if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! original when readin i from file
           enddo
+          lim_dih=nct-nnt-2 
         endif
 
         if (waga_theta.gt.0.0d0) then
@@ -2991,9 +3005,9 @@ c            read (ientin,*) sigma_theta(k,i) ! 1st variant
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
 c                             rescore(k,i-2) !  right expression ?
 c            sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
-             if (i-nnt-1.gt.lim_theta) lim_theta=i-nnt-1 ! right?
           enddo
         endif
+        lim_theta=nct-nnt-1 
 
         if (waga_d.gt.0.0d0) then
 c       open (ientin,file=tpl_k_sigma_d,status='old')
@@ -3026,11 +3040,36 @@ c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
 c              sigma_d(k,i)=hmscore(k)*rescore(k,i) !  right expression ?
 c              sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
 c              read (ientin,*) sigma_d(k,i) ! 1st variant
-               if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
           enddo
+          lim_xx=nct-nnt+1 
         endif
       enddo
-      if (waga_dist.ne.0.0d0) lim_odl=ii
+c
+c remove distance restraints not used in any model from the list
+c shift data in all arrays
+c
+      if (waga_dist.ne.0.0d0) then
+        ii=0
+        do i=nnt,nct-2 
+         do j=i+2,nct 
+          ii=ii+1
+          if (ii_in_use(ii).eq.0) then 
+             do ki=ii,lim_odl-1
+              ires_homo(ki)=ires_homo(ki+1)
+              jres_homo(ki)=jres_homo(ki+1)
+              ii_in_use(ki)=ii_in_use(ki+1)
+              do k=1,constr_homology
+               odl(k,ki)=odl(k,ki+1)
+               sigma_odl(k,ki)=sigma_odl(k,ki+1)
+               l_homo(k,ki)=l_homo(k,ki+1)
+              enddo
+             enddo
+             ii=ii-1
+             lim_odl=lim_odl-1
+          endif
+         enddo
+        enddo
+      endif
       if (constr_homology.gt.0) call homology_partition
       if (constr_homology.gt.0) call init_int_table
 cd      write (iout,*) "homology_partition: lim_theta= ",lim_theta,
@@ -3045,8 +3084,10 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
       if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
        write (iout,*) "Distance restraints from templates"
        do ii=1,lim_odl
-       write(iout,'(3i5,10(2f16.2,4x))') ii,ires_homo(ii),jres_homo(ii),
-     &  (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),ki=1,constr_homology)
+       write(iout,'(3i5,10(2f8.2,1x,l1,4x))') 
+     &  ii,ires_homo(ii),jres_homo(ii),
+     &  (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
+     &  ki=1,constr_homology)
        enddo
        write (iout,*) "Dihedral angle restraints from templates"
        do i=nnt+3,lim_dih