X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.MD;h=cbb474f3f453c740bfa6829f82c97daf924fd50b;hb=a991f3a775c471c0c894f78b8b11ee8152553e30;hp=22dba7c668cbacd825ff0f1c0c7477a174ccc6c9;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/COMMON.MD b/source/unres/src_MD/COMMON.MD
index 22dba7c..cbb474f 100644
--- a/source/unres/src_MD/COMMON.MD
+++ b/source/unres/src_MD/COMMON.MD
@@ -13,6 +13,22 @@
      & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
      & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
      & 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),
+     &    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),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,
      & edriftmax,
@@ -28,23 +44,41 @@
       integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
      & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
      & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
-     & maxtime_split
+     & 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,
+     & 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,
@@ -66,9 +100,12 @@
      & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
      & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
       double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
-     & sold_np,d_t_half,Csplit
+     & sold_np,d_t_half,Csplit,hhh
       common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
-     & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit
+     & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit,hhh
       common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
      &                    vlogs(maxmnh),xlogs(maxmnh),
      &                    nresn,nyosh,nnos,xiresp
+      integer hmc,hmc_acc
+      double precision dc_hmc,hmc_etot,totThmc
+      common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc