--- /dev/null
+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,
+ & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
+ 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),
+ & 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)
+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
projects / unres.git / blobdiff