X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.MD;h=cbb474f3f453c740bfa6829f82c97daf924fd50b;hb=132235b8d133036519f7e98dd9dde507de4958a8;hp=bd38d1bfcc9a04b98ce16504a79cc8d7e3ec69da;hpb=b847bacd7f528a68d640b3d58d4f5b9ce3c6ede2;p=unres.git

diff --git a/source/unres/src_MD/COMMON.MD b/source/unres/src_MD/COMMON.MD
index bd38d1b..cbb474f 100644
--- a/source/unres/src_MD/COMMON.MD
+++ b/source/unres/src_MD/COMMON.MD
@@ -15,9 +15,19 @@
      & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
 
        real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
-     &    dih(max_template,maxres),sigma_dih(max_template,maxres)
+     &    dih(max_template,maxres),sigma_dih(max_template,maxres),
+     &    sigma_odlir(max_template,maxdim)
+c
+c    Specification of new variables used in  subroutine e_modeller
+c    modified by FP (Nov.,2014)
+       real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
+     &        zztpl(max_template,maxres),thetatpl(max_template,maxres),
+     &        sigma_theta(max_template,maxres),
+     &        sigma_d(max_template,maxres)
+c
 
-       integer ires_homo(maxdim),jres_homo(maxdim)
+       integer ires_homo(maxdim),
+     & jres_homo(maxdim),idomain(max_template,maxres)
 
        double precision v_ini,d_time,d_time0,t_bath,tau_bath,
      & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
@@ -36,25 +46,39 @@
      & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
      & maxtime_split,lim_odl,lim_dih,link_start_homo,link_end_homo,
      & idihconstr_start_homo,idihconstr_end_homo
+c
+c    FP (30/10/2014)
+c
+c     integer ithetaconstr_start_homo,ithetaconstr_end_homo
+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
+     & 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
+     & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
+     & idomain,l_homo
+c
+c    FP (30/10/2014,04/03/2015)
+c      
+       common /homrestr_double/
+     & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
+c
       common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
      & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
      & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
       common /mdpar/ v_ini,d_time,d_time0,scal_fric,
      & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
      & ntime_split,ntime_split0,maxtime_split,
-     & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
+     & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh,preminim
       common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
      & kinetic_T
       common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,