X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FCOMMON.CONTACTS;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FCOMMON.CONTACTS;h=45c578bdb5bba0dc507fd31483cbc03c852d10fe;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/COMMON.CONTACTS b/source/unres/src_MD-M-newcorr/COMMON.CONTACTS
new file mode 100644
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+C Change 12/1/95 - common block CONTACTS1 included.
+      integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
+      double precision facont,gacont
+      common /contacts/ ncont,ncont_ref,icont(2,maxcont),
+     &                  icont_ref(2,maxcont)
+      common /contacts1/ facont(maxconts,maxres),
+     &                  gacont(3,maxconts,maxres),
+     &                  num_cont(maxres),jcont(maxconts,maxres)
+C 12/26/95 - H-bonding contacts
+      common /contacts_hb/ 
+     &  gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
+     &  gacontp_hb3(3,maxconts,maxres),
+     &  gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
+     &  gacontm_hb3(3,maxconts,maxres),
+     &  gacont_hbr(3,maxconts,maxres),
+     &  grij_hb_cont(3,maxconts,maxres),
+     &  facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
+     &  ees0m(maxconts,maxres),d_cont(maxconts,maxres),
+     &  num_cont_hb(maxres),jcont_hb(maxconts,maxres)
+C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole 
+C         interactions     
+c 7/25/08 Commented out; not needed when cumulants used
+C Interactions of pseudo-dipoles generated by loc-el interactions.
+c      double precision dip,dipderg,dipderx
+c      common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
+c     &  dipderx(3,5,4,maxconts,maxres)
+C 10/30/99 Added other pre-computed vectors and matrices needed 
+C          to calculate three - six-order el-loc correlation terms
+      double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
+     &  obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,gmu,gUb2
+     &  DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der,
+     &  gtEug
+      common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
+     &  Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
+     &  obrot_der(2,maxres),obrot2_der(2,maxres)
+C This common block contains vectors and matrices dependent on a single
+C amino-acid residue.
+      common /precomp1/ mu(2,maxres),muder(2,maxres),Ub2(2,maxres),
+     &  gmu(2,maxres),gUb2(2,maxres),
+     &  Ub2der(2,maxres),Ctobr(2,maxres),Ctobrder(2,maxres),
+     &  Dtobr2(2,maxres),Dtobr2der(2,maxres),
+     &  EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
+     &  CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
+     &  DtUg2(2,2,maxres),DtUg2der(2,2,maxres),gtEUg(2,2,maxres)
+C This common block contains vectors and matrices dependent on two
+C consecutive amino-acid residues.
+      double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
+     &  EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
+      common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
+     &  CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
+     &  EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
+     &  DtUg2EUg(2,2,maxres),Ug2DtEUg(2,2,maxres),
+     &  Ug2DtEUgder(2,2,2,maxres),DtUg2EUgder(2,2,2,maxres)
+      double precision costab,sintab,costab2,sintab2
+      common /rotat_old/ costab(maxres),sintab(maxres),
+     &  costab2(maxres),sintab2(maxres)
+C This common block contains dipole-interaction matrices and their 
+C Cartesian derivatives.
+      double precision a_chuj,a_chuj_der
+      common /dipmat/ a_chuj(2,2,maxconts,maxres),
+     &  a_chuj_der(2,2,3,5,maxconts,maxres)
+      double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
+     &  ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
+     &  AEAb2,AEAb2derg,AEAb2derx,g_contij,ekont
+      common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
+     &  EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
+     &  AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
+     &  ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
+     &  ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
+     &  AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
+     &  AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
+     &  g_contij(3,2),ekont
+C 12/13/2008 (again Poland-Jaruzel war anniversary)
+C   RE: Parallelization of 4th and higher order loc-el correlations
+      integer ncont_sent,ncont_recv,iint_sent,iisent_local,
+     &  itask_cont_from,itask_cont_to,ntask_cont_from,ntask_cont_to,
+     &  nat_sent,iat_sent,iturn3_sent,iturn4_sent,iturn3_sent_local,
+     &  iturn4_sent_local
+      common /contdistrib/ ncont_sent(maxres),ncont_recv(maxres),
+     &  iint_sent(4,maxres,maxres),iint_sent_local(4,maxres,maxres),
+     &  iturn3_sent(4,maxres),iturn4_sent(4,maxres),
+     &  iturn3_sent_local(4,maxres),iturn4_sent_local(4,maxres),
+     &  nat_sent,iat_sent(maxres),itask_cont_from(0:max_fg_procs-1),
+     &   itask_cont_to(0:max_fg_procs-1),ntask_cont_from,ntask_cont_to