wham and cluster_wham Adam's new constr_dist multichain
[unres.git] / source / unres / src_MD-M / COMMON.MD
1       double precision  gcart, gxcart, gradcag,gradxag
2       common /mdgrad/ gcart(3,0:MAXRES), gxcart(3,0:MAXRES),
3      & gradcag(3,MAXRES),gradxag(3,MAXRES)
4        integer dimen,dimen1, dimen3, ifrag(2,50,maxprocs/20), 
5      &                       ipair(2,100,maxprocs/20),iset,
6      &                       mset(maxprocs/20),nset
7        double precision IP,ISC(ntyp+1),mp,
8      & msc(ntyp+1),d_t_work(MAXRES6),
9      & d_t_work_new(MAXRES6),d_t(3,0:MAXRES2),d_t_new(3,0:MAXRES2),
10      & d_af_work(MAXRES6),d_as_work(MAXRES6),
11      & d_t_old(3,0:MAXRES2),d_a_old(3,0:MAXRES2),d_a_short(3,0:MAXRES2),
12      & Gmat(MAXRES2,MAXRES2),Ginv(MAXRES2,MAXRES2),A(MAXRES2,MAXRES2),
13      & d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
14      & Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
15      & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
16
17        real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
18      &    dih(max_template,maxres),sigma_dih(max_template,maxres),
19      &    sigma_odlir(max_template,maxdim)
20 c
21 c    Specification of new variables used in  subroutine e_modeller
22 c    modified by FP (Nov.,2014)
23        real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
24      &        zztpl(max_template,maxres),thetatpl(max_template,maxres),
25      &        sigma_theta(max_template,maxres),
26      &        sigma_d(max_template,maxres)
27 c
28
29        integer ires_homo(maxdim),
30      & jres_homo(maxdim),idomain(max_template,maxres)
31
32        double precision v_ini,d_time,d_time0,t_bath,tau_bath,
33      & EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
34      & edriftmax,
35      & eq_time,wfrag(50,maxprocs/20),wpair(100,maxprocs/20),
36      & qfrag(50),qpair(100),
37      & qinfrag(50,maxprocs/20),qinpair(100,maxprocs/20),
38      & Ucdfrag,Ucdpair,dUdconst(3,0:MAXRES),Uconst,
39      & dUdxconst(3,0:MAXRES),dqwol(3,0:MAXRES),dxqwol(3,0:MAXRES),
40      & utheta(maxfrag_back),ugamma(maxfrag_back),uscdiff(maxfrag_back),
41      & dutheta(maxres),dugamma(maxres),duscdiff(3,maxres),
42      & duscdiffx(3,maxres),wfrag_back(3,maxfrag_back,maxprocs/20),
43      & uconst_back
44       integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
45      & count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
46      & ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
47      & maxtime_split,lim_odl,lim_dih,link_start_homo,link_end_homo,
48      & idihconstr_start_homo,idihconstr_end_homo
49       logical large,print_compon,tbf,rest,reset_moment,reset_vel,
50      & surfarea,rattle,usampl,mdpdb,RESPA,preminim,
51      & l_homo(max_template,maxdim)
52       integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
53      & nginv_start,nginv_counts,myginv_ng_count
54       common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
55      & dutheta,dugamma,duscdiff,duscdiffx,
56      & wfrag_back,nfrag_back,ifrag_back
57        common /homrestr/ odl,dih,sigma_dih,sigma_odl,
58      & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
59      & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
60      & idomain,l_homo
61 c
62 c    FP (30/10/2014,04/03/2015)
63 c      
64        common /homrestr_double/
65      & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
66 c
67       common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
68      & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
69      & iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
70       common /mdpar/ v_ini,d_time,d_time0,scal_fric,
71      & t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
72      & ntime_split,ntime_split0,maxtime_split,
73      & ntwx,ntwe,large,print_compon,tbf,rest,preminim
74       common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
75      & kinetic_T
76       common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
77      & d_t_work_new,d_a,d_a_old,d_a_work,d_af_work,d_as_work,d_a_short,
78      & kinetic_force,
79      & A,Ginv,Gmat,Gvec,Geigen,Gsqrp,Gsqrm,
80      & vtot,dimen,dimen1,dimen3,lang,
81      & reset_moment,reset_vel,count_reset_moment,count_reset_vel,
82      & rattle,RESPA
83       common /inertia/ IP,ISC,MP,MSC
84       double precision scal_fric,rwat,etawat,gamp,
85      & gamsc(ntyp1),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
86      & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
87       common /langevin/ pstok,restok,gamp,gamsc,
88      & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
89      & reset_fricmat
90       common /mdpmpi/ igmult_start,igmult_end,my_ng_count,
91      & myginv_ng_count,
92      & ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
93      & nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)