REMD with HOMOL_NSET>1 and single weight for all homology restraints

some output cleaning

diff --git a/source/unres/src_MD/COMMON.CONTROL b/source/unres/src_MD/COMMON.CONTROL
index 438efaf..2185e7e 100644 (file)
--- a/source/unres/src_MD/COMMON.CONTROL
+++ b/source/unres/src_MD/COMMON.CONTROL
@@ -1,6 +1,6 @@
       integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad,
-     & inprint,i2ndstr,mucadyn,constr_dist,constr_homology,homol_nset
-      real*8 waga_dist1,waga_angle1
+     & iprint,i2ndstr,mucadyn,constr_dist,constr_homology,homol_nset
+      real*8 waga_homology
       real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut
       logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec,
      &                 sideadd,lsecondary,read_cart,unres_pdb,
@@ -11,8 +11,7 @@
      & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
      & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
      & constr_dist,gnorm_check,gradout,split_ene,constr_homology,
-     & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,
-     & homol_nset
-     common /homol/ waga_dist1(maxprocs/20), waga_angle1(maxprocs/20)
+     & waga_dist, waga_angle, waga_theta, waga_d, dist_cut
+     common /homol/ waga_homology(maxprocs/20),homol_nset
 C... minim = .true. means DO minimization.
 C... energy_dec = .true. means print energy decomposition matrix

diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F
index 7ae6430..ed655a8 100644 (file)
--- a/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@ -59,7 +59,7 @@ cdeb      imin_itime_old=0
       endif
       mremd_rst_name=prefix(:ilen(prefix))//"_mremd.rst"
 
-cd      print *,'MREMD',nodes
+cd      print *,'MREMD',nodes,homol_nset
 cd      print *,'mmm',me,remd_mlist,(remd_m(i),i=1,nrep)
 cde      write (iout,*) "Start MREMD: me",me," t_bath",t_bath
 

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index e00e4af..0a46337 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,11 +1,11 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 40376 2
+C 0 40376 14
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40376 build 2'
-      write(iout,*)'compiled Wed Feb 25 14:06:14 2015'
-      write(iout,*)'compiled by felipe@piasek4'
+      write(iout,*)'Version 0.40376 build 14'
+      write(iout,*)'compiled Tue Mar  3 11:11:23 2015'
+      write(iout,*)'compiled by czarek@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index cb97c0a..15dfccd 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6073,11 +6073,8 @@ c      write(iout,*) "constr_homology=",constr_homology
 c      write(iout,*) i, j, k, "TEST K"
          enddo
 
-       if (homol_nset.gt.1)then
-         grad_odl3=waga_dist1(iset)*sum_sgodl/(sum_godl*dij)
-       else
-         grad_odl3=waga_dist*sum_sgodl/(sum_godl*dij)
-       endif
+         grad_odl3=waga_homology(iset)*waga_dist
+     &            *sum_sgodl/(sum_godl*dij)
 c        grad_odl3=sum_sgodl/(sum_godl*dij)
 
 
@@ -6175,11 +6172,7 @@ c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
           sum_sgdih=sum_sgdih+sgdih
         enddo
 c       grad_dih3=sum_sgdih/sum_gdih
-        if (homol_nset.gt.1)then
-         grad_dih3=waga_angle1(iset)*sum_sgdih/sum_gdih
-        else
-         grad_dih3=waga_angle*sum_sgdih/sum_gdih
-        endif
+        grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
 
 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
@@ -6277,6 +6270,7 @@ c       grad_theta3=sum_sgtheta/sum_gtheta
 c
 c       Final value of gradient using same var as in Econstr_back
         dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+     &               *waga_homology(iset)
 c       dutheta(i)=sum_sgtheta/sum_gtheta
 c
 c       Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
@@ -6365,7 +6359,7 @@ c         sum_sguscdiff=sum_sguscdiff+sum_guscdiff
 c
 c
 c        New implementation
-         sum_guscdiff = waga_d*sum_guscdiff
+         sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
          do jik=1,3
             duscdiff(jik,i-1)=duscdiff(jik,i-1)+
      &      sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
@@ -6453,14 +6447,8 @@ c
 c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
 c
 c     ehomology_constr=odleg+kat
-      if (homol_nset.gt.1)then
-       ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat
-     &              +waga_theta*Eval
-     &              +waga_d*Erot     
-      else
-       ehomology_constr=waga_dist*odleg+waga_angle*kat+waga_theta*Eval
-     &              +waga_d*Erot
-      endif
+       ehomology_constr=(waga_dist*odleg+waga_angle*kat+waga_theta*Eval
+     &              +waga_d*Erot)*waga_homology(iset)
 c     write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
 c     write (iout,*) "ehomology_constr",ehomology_constr
 c     ehomology_constr=odleg+kat+Uconst_back

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index ea446f7..2d08087 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -1409,10 +1409,10 @@ c------------------------------------------------------------------------------
       include 'COMMON.CONTROL'
       include 'COMMON.MD'
       include 'COMMON.INTERACT'
-      write(iout,*)"homology_partition: lim_odl=",lim_odl,
-     &   " lim_dih",lim_dih
+cd      write(iout,*)"homology_partition: lim_odl=",lim_odl,
+cd     &   " lim_dih",lim_dih
 #ifdef MPI
-      write (iout,*) "MPI"
+      if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
       call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
      &  idihconstr_end_homo)

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 030d64e..4efc165 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -276,7 +276,7 @@ C
       enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB"
+cd      write (2,*) "Start reading THETA_PDB"
       do i=1,ntyp
         read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
      &    (bthet(j,i),j=1,2)
@@ -285,7 +285,7 @@ C
        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
        sigc0(i)=sigc0(i)**2
       enddo
-      write (2,*) "End reading THETA_PDB"
+cd      write (2,*) "End reading THETA_PDB"
       close (ithep_pdb)
 #endif
       close(ithep)

diff --git a/source/unres/src_MD/readpdb.F b/source/unres/src_MD/readpdb.F
index 3ce8334..eaf41c8 100644 (file)
--- a/source/unres/src_MD/readpdb.F
+++ b/source/unres/src_MD/readpdb.F
@@ -15,7 +15,7 @@ C geometry.
       include 'COMMON.SETUP'
       integer i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity,
      &  ishift_pdb
-      logical lprn /.true./,fail
+      logical lprn /.false./,fail
       double precision e1(3),e2(3),e3(3)
       double precision dcj,efree_temp
       character*3 seq,res
@@ -144,7 +144,10 @@ c            write (iout,*) "sidechain ",atom
           endif
         endif
       enddo
-   10 write (iout,'(a,i5)') ' Number of residues found: ',ires
+   10 continue
+#ifdef DEBUG
+      write (iout,'(a,i5)') ' Number of residues found: ',ires
+#endif
       if (ires.eq.0) return
 C Calculate the CM of the last side chain.
       if (iii.gt.0)  then

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 8c3938e..c182359 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2686,22 +2686,21 @@ c Alternative: reading from input
       call readi(controlcard,"HOMOL_NSET",homol_nset,1)       
       if (homol_nset.gt.1)then
          call card_concat(controlcard)
-         read(controlcard,*) (waga_dist1(i),i=1,homol_nset) 
-         call card_concat(controlcard)
-         read(controlcard,*) (waga_angle1(i),i=1,homol_nset) 
-         write(iout,*) "iset distance_weight angle_weight"
-         do i=1,homol_nset
-           write(iout,*) i,waga_dist1(i),waga_angle1(i)
-         enddo
+         read(controlcard,*) (waga_homology(i),i=1,homol_nset) 
+         if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+          write(iout,*) "iset homology_weight "
+          do i=1,homol_nset
+           write(iout,*) i,waga_homology(i)
+          enddo
+         endif
          iset=mod(kolor,homol_nset)+1
       else
        iset=1
-c       call reada(controlcard,"HOMOL_DIST",waga_dist(1),1.0d0)
-c       call reada(controlcard,"HOMOL_ANGLE",waga_angle(1),1.0d0)
+       waga_homology(1)=1.0
       endif
 
-      write (iout,*) "nnt",nnt," nct",nct
-      call flush(iout)
+cd      write (iout,*) "nnt",nnt," nct",nct
+cd      call flush(iout)
 
 
       lim_odl=0
@@ -2956,37 +2955,38 @@ c              read (ientin,*) sigma_d(k,i) ! 1st variant
       if (waga_dist.gt.0.0d0) lim_odl=ii
       if (constr_homology.gt.0) call homology_partition
       if (constr_homology.gt.0) call init_int_table
-      write (iout,*) "homology_partition: lim_theta= ",lim_theta,
-     & "lim_xx=",lim_xx
+cd      write (iout,*) "homology_partition: lim_theta= ",lim_theta,
+cd     & "lim_xx=",lim_xx
 c     write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
 c     write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
 c
 c Print restraints
 c
       if (.not.lprn) return
-      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
-      write (iout,*) "Distance restraints from templates"
-      do ii=1,lim_odl
+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)
-      enddo
-      write (iout,*) "Dihedral angle restraints from templates"
-      do i=nnt+3,lim_dih
+       enddo
+       write (iout,*) "Dihedral angle restraints from templates"
+       do i=nnt+3,lim_dih
         write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i),
      &      rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
-      enddo
-      write (iout,*) "Virtual-bond angle restraints from templates"
-      do i=nnt+2,lim_theta
+       enddo
+       write (iout,*) "Virtual-bond angle restraints from templates"
+       do i=nnt+2,lim_theta
         write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
      &      rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
-      enddo
-      write (iout,*) "SC restraints from templates"
-      do i=nnt,lim_xx
+       enddo
+       write (iout,*) "SC restraints from templates"
+       do i=nnt,lim_xx
         write(iout,'(i5,10(4f8.2,4x))') i,
      &  (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
      &   1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
-      enddo
-
+       enddo
+      endif
 c -----------------------------------------------------------------
       return
       end