X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.MD;h=24d8115ab616b10847047c0813cfc2e289e3617b;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=7b437fe44a33e51ca8169fef6b23085389b5142a;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD-M/COMMON.MD b/source/unres/src_MD-M/COMMON.MD
index 7b437fe..24d8115 100644
--- a/source/unres/src_MD-M/COMMON.MD
+++ b/source/unres/src_MD-M/COMMON.MD
@@ -4,6 +4,7 @@
        integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20), 
      &                       ipair(2,100,maxprocs/20),iset,
      &                       mset(maxprocs/20),nset
+       logical loc_qlike,adaptive
        double precision IP,ISC(ntyp+1),mp,
      & msc(ntyp+1),d_t_work(MAXRES6),
      & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
@@ -14,7 +15,7 @@
      & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
      & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
        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,
+     & EK,potE,potEcomp(0:n_ene+8),totE,totT,amax,kinetic_T,dvmax,damax,
      & edriftmax,
      & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
      & qfrag(50),qpair(100),
@@ -24,6 +25,8 @@
      & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
      & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
      & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
+     & qloc(3,maxfrag_back),
+     & qin_back(3,maxfrag_back,maxprocs/20),
      & uconst_back
       integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
      & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
@@ -35,10 +38,10 @@
      & 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
+     & qin_back,qloc,wfrag_back,nfrag_back,ifrag_back
       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
+     & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag,loc_qlike,adaptive
       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,
@@ -52,9 +55,9 @@
      & vtot,dimen,dimen1,dimen3,lang,
      & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
      & rattle,RESPA
-      common /inertia/ IP,ISC,MP,MSC
+      common /inertia/ IP,ISC,mp,MSC
       double precision scal_fric,rwat,etawat,gamp,
-     & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
+     & gamsc(ntyp1),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
      & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
       common /langevin/ pstok,restok,gamp,gamsc,
      & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,