X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FCOMMON.CONTACTS;h=d5c2d2e3f0f0d58f1e6e2b05a1c11c297cde021b;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=45c578bdb5bba0dc507fd31483cbc03c852d10fe;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/COMMON.CONTACTS b/source/unres/src-HCD-5D/COMMON.CONTACTS index 45c578b..d5c2d2e 100644 --- a/source/unres/src-HCD-5D/COMMON.CONTACTS +++ b/source/unres/src-HCD-5D/COMMON.CONTACTS @@ -1,84 +1,4 @@ -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