source/unres/src_CSA/COMMON.CONTACTS

   1 C Change 12/1/95 - common block CONTACTS1 included.
   2       integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
   3       double precision facont,gacont
   4       common /contacts/ ncont,ncont_ref,icont(2,maxcont),
   5      &                  icont_ref(2,maxcont)
   6       common /contacts1/ facont(maxconts,maxres),
   7      &                  gacont(3,maxconts,maxres),
   8      &                  num_cont(maxres),jcont(maxconts,maxres)
   9 C 12/26/95 - H-bonding contacts
  10       common /contacts_hb/
  11      &  gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
  12      &  gacontp_hb3(3,maxconts,maxres),
  13      &  gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
  14      &  gacontm_hb3(3,maxconts,maxres),
  15      &  gacont_hbr(3,maxconts,maxres),
  16      &  grij_hb_cont(3,maxconts,maxres),
  17      &  facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
  18      &  ees0m(maxconts,maxres),d_cont(maxconts,maxres),
  19      &  num_cont_hb(maxres),jcont_hb(maxconts,maxres)
  20 C 10/30/99 Added other pre-computed vectors and matrices needed
  21 C          to calculate three - six-order el-loc correlation terms
  22       double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
  23      &  obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,
  24      &  DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
  25       common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
  26      &  Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
  27      &  obrot_der(2,maxres),obrot2_der(2,maxres)
  28 C This common block contains vectors and matrices dependent on a single
  29 C amino-acid residue.
  30       common /precomp1/ mu(2,maxres),muder(2,maxres),Ub2(2,maxres),
  31      &  Ub2der(2,maxres),Ctobr(2,maxres),Ctobrder(2,maxres),
  32      &  Dtobr2(2,maxres),Dtobr2der(2,maxres),
  33      &  EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
  34      &  CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
  35      &  DtUg2(2,2,maxres),DtUg2der(2,2,maxres)
  36 C This common block contains vectors and matrices dependent on two
  37 C consecutive amino-acid residues.
  38       double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
  39      &  EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
  40       common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
  41      &  CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
  42      &  EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
  43      &  DtUg2EUg(2,2,maxres),Ug2DtEUg(2,2,maxres),
  44      &  Ug2DtEUgder(2,2,2,maxres),DtUg2EUgder(2,2,2,maxres)
  45       double precision costab,sintab,costab2,sintab2
  46       common /rotat_old/ costab(maxres),sintab(maxres),
  47      &  costab2(maxres),sintab2(maxres)
  48 C This common block contains dipole-interaction matrices and their
  49 C Cartesian derivatives.
  50       double precision a_chuj,a_chuj_der
  51       common /dipmat/ a_chuj(2,2,maxconts,maxres),
  52      &  a_chuj_der(2,2,3,5,maxconts,maxres)
  53       double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
  54      &  ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
  55      &  AEAb2,AEAb2derg,AEAb2derx,g_contij,ekont
  56       common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
  57      &  EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
  58      &  AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
  59      &  ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
  60      &  ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
  61      &  AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
  62      &  AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
  63      &  g_contij(3,2),ekont
  64 C 12/13/2008 (again Poland-Jaruzel war anniversary)
  65 C   RE: Parallelization of 4th and higher order loc-el correlations
  66       integer ncont_sent,ncont_recv,iint_sent,iisent_local,
  67      &  itask_cont_from,itask_cont_to,ntask_cont_from,ntask_cont_to,
  68      &  nat_sent,iat_sent,iturn3_sent,iturn4_sent,iturn3_sent_local,
  69      &  iturn4_sent_local
  70       common /contdistrib/ ncont_sent(maxres),ncont_recv(maxres),
  71      &  iint_sent(4,maxres,maxres),iint_sent_local(4,maxres,maxres),
  72      &  iturn3_sent(4,maxres),iturn4_sent(4,maxres),
  73      &  iturn3_sent_local(4,maxres),iturn4_sent_local(4,maxres),
  74      &  nat_sent,iat_sent(maxres),itask_cont_from(0:max_fg_procs-1),
  75      &   itask_cont_to(0:max_fg_procs-1),ntask_cont_from,ntask_cont_to