X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.MD;h=bd38d1bfcc9a04b98ce16504a79cc8d7e3ec69da;hb=fd605cbdfa3f7064befd092ee0778cfcb7f0cfed;hp=6ce6a3f64d37d2df185b1ddce51faeb0b43dd417;hpb=c51f4eb43d54ac93f92168b225453afc56383ba2;p=unres.git diff --git a/source/unres/src_MD/COMMON.MD b/source/unres/src_MD/COMMON.MD index 6ce6a3f..bd38d1b 100644 --- a/source/unres/src_MD/COMMON.MD +++ b/source/unres/src_MD/COMMON.MD @@ -13,6 +13,12 @@ & 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) + + integer ires_homo(maxdim),jres_homo(maxdim) + 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, @@ -28,7 +34,8 @@ 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 integer nresn,nyosh,nnos double precision glogs,qmass,vlogs,xlogs logical large,print_compon,tbf,rest,reset_moment,reset_vel, @@ -38,6 +45,9 @@ 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 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 @@ -74,4 +84,4 @@ & 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,hmc,totThmc,hmc_acc + common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc