From 61e3ac7683f0bf1b86acf2fe81ea2a7e3f9f9c0f Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 29 Sep 2017 22:41:02 +0200 Subject: [PATCH] pgf90 common cleaning --- .../wham/src-M/include_unres/COMMON.CONTACTS | 68 -------------------- .../cluster/wham/src-M/include_unres/COMMON.DERIV | 30 --------- .../cluster/wham/src-M/include_unres/COMMON.FFIELD | 28 -------- source/cluster/wham/src-M/include_unres/COMMON.GEO | 2 - .../cluster/wham/src-M/include_unres/COMMON.HEADER | 2 - .../cluster/wham/src-M/include_unres/COMMON.LOCAL | 47 -------------- .../cluster/wham/src-M/include_unres/COMMON.MINIM | 3 - .../wham/src-M/include_unres/COMMON.SBRIDGE | 9 --- .../cluster/wham/src-M/include_unres/COMMON.SCCOR | 6 -- .../cluster/wham/src-M/include_unres/COMMON.SCROT | 3 - .../cluster/wham/src-M/include_unres/COMMON.TIME1 | 13 ---- .../wham/src-M/include_unres/COMMON.TORSION | 25 ------- .../cluster/wham/src/include_unres/COMMON.CONTACTS | 68 -------------------- source/cluster/wham/src/include_unres/COMMON.DERIV | 32 --------- .../cluster/wham/src/include_unres/COMMON.FFIELD | 30 --------- source/cluster/wham/src/include_unres/COMMON.GEO | 2 - .../cluster/wham/src/include_unres/COMMON.HEADER | 2 - .../cluster/wham/src/include_unres/COMMON.INTERACT | 25 ------- source/cluster/wham/src/include_unres/COMMON.LOCAL | 36 ----------- source/cluster/wham/src/include_unres/COMMON.MINIM | 3 - source/cluster/wham/src/include_unres/COMMON.NAMES | 7 -- source/cluster/wham/src/include_unres/COMMON.SCCOR | 6 -- source/cluster/wham/src/include_unres/COMMON.SCROT | 3 - source/cluster/wham/src/include_unres/COMMON.TIME1 | 13 ---- .../cluster/wham/src/include_unres/COMMON.TORSION | 25 ------- source/wham/src-M/energy_p_new.F | 1 + 26 files changed, 1 insertion(+), 488 deletions(-) delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.CONTACTS delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.DERIV delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.FFIELD delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.GEO delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.HEADER delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.LOCAL delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.MINIM delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.SBRIDGE delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.SCCOR delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.SCROT delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.TIME1 delete mode 100644 source/cluster/wham/src-M/include_unres/COMMON.TORSION delete mode 100644 source/cluster/wham/src/include_unres/COMMON.CONTACTS delete mode 100644 source/cluster/wham/src/include_unres/COMMON.DERIV delete mode 100644 source/cluster/wham/src/include_unres/COMMON.FFIELD delete mode 100644 source/cluster/wham/src/include_unres/COMMON.GEO delete mode 100644 source/cluster/wham/src/include_unres/COMMON.HEADER delete mode 100644 source/cluster/wham/src/include_unres/COMMON.INTERACT delete mode 100644 source/cluster/wham/src/include_unres/COMMON.LOCAL delete mode 100644 source/cluster/wham/src/include_unres/COMMON.MINIM delete mode 100644 source/cluster/wham/src/include_unres/COMMON.NAMES delete mode 100644 source/cluster/wham/src/include_unres/COMMON.SCCOR delete mode 100644 source/cluster/wham/src/include_unres/COMMON.SCROT delete mode 100644 source/cluster/wham/src/include_unres/COMMON.TIME1 delete mode 100644 source/cluster/wham/src/include_unres/COMMON.TORSION diff --git a/source/cluster/wham/src-M/include_unres/COMMON.CONTACTS b/source/cluster/wham/src-M/include_unres/COMMON.CONTACTS deleted file mode 100644 index d07a0f0..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.CONTACTS +++ /dev/null @@ -1,68 +0,0 @@ -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 Interactions of pseudo-dipoles generated by loc-el interactions. - double precision dip,dipderg,dipderx - common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres), - & 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/ Ub2(2,maxres),Ub2der(2,maxres),mu(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),Ctobr(2,maxres), - & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(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),DtUg2EUgder(2,2,2,maxres), - & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres) - double precision costab,sintab,costab2,sintab2 - common /rotat_old/ costab(maxres),sintab(maxres), - & costab2(maxres),sintab2(maxres),muder(2,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 - 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 diff --git a/source/cluster/wham/src-M/include_unres/COMMON.DERIV b/source/cluster/wham/src-M/include_unres/COMMON.DERIV deleted file mode 100644 index 79f8630..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.DERIV +++ /dev/null @@ -1,30 +0,0 @@ - double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp, - & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr, - & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn, - & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc, - & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc, - & gscloc,gsclocx - integer nfl,icg - logical calc_grad - common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres), - & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres), - & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres), - & gradx_scp(3,maxres), - & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres), - & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres), - & gradcorr5(3,maxres),gradcorr6(3,maxres), - & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres), - & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres), - & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar), - & gel_loc_turn6(maxvar),gcorr_loc(maxvar), - & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres), - & gsccorx(3,maxres),gsccor_loc(maxres), - & gscloc(3,maxres),gsclocx(3,maxres),nfl,icg,calc_grad - double precision derx,derx_turn - common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2) - double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres), - & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres), - & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres), - & dZZ_XYZtab(3,maxres) - common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab, - & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab diff --git a/source/cluster/wham/src-M/include_unres/COMMON.FFIELD b/source/cluster/wham/src-M/include_unres/COMMON.FFIELD deleted file mode 100644 index 0c169f7..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.FFIELD +++ /dev/null @@ -1,28 +0,0 @@ -C----------------------------------------------------------------------- -C The following COMMON block selects the type of the force field used in -C calculations and defines weights of various energy terms. -C 12/1/95 wcorr added -C----------------------------------------------------------------------- - double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc, - & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4, - & wturn6,wvdwpp,wbond,weights,scal14,cutoff_corr,delt_corr, - & r0_corr - integer ipot,n_ene_comp - common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc, - & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4, - & wturn6,wvdwpp,wbond,weights(max_ene), - & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp - common /potentials/ potname(5) - character*3 potname -C----------------------------------------------------------------------- -C wlong,welec,wtor,wang,wscloc are the weight of the energy terms -C corresponding to side-chain, electrostatic, torsional, valence-angle, -C and local side-chain terms. -C -C IPOT determines which SC...SC interaction potential will be used: -C 1 - LJ: 2n-n Lennard-Jones -C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones) -C 3 - BP; Berne-Pechukas (angular dependence) -C 4 - GB; Gay-Berne (angular dependence) -C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential -C------------------------------------------------------------------------ diff --git a/source/cluster/wham/src-M/include_unres/COMMON.GEO b/source/cluster/wham/src-M/include_unres/COMMON.GEO deleted file mode 100644 index 8cfbbde..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.GEO +++ /dev/null @@ -1,2 +0,0 @@ - double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin - common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin diff --git a/source/cluster/wham/src-M/include_unres/COMMON.HEADER b/source/cluster/wham/src-M/include_unres/COMMON.HEADER deleted file mode 100644 index 7154812..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.HEADER +++ /dev/null @@ -1,2 +0,0 @@ - character*80 titel - common /header/ titel diff --git a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL b/source/cluster/wham/src-M/include_unres/COMMON.LOCAL deleted file mode 100644 index 138a0b9..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.LOCAL +++ /dev/null @@ -1,47 +0,0 @@ - double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0, - & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2, - & vbl_cis,vbl0,vbld_inv - integer nlob,loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end -C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp), - & bthet(2,-ntyp:ntyp), - & polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp), - & sig0(-ntyp:ntyp), - & sigc0(-ntyp:ntyp) -C Parameters of ab initio-derived potential of virtual-bond-angle bending - integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, - & ithetyp(-ntyp:ntyp1),nntheterm -C Parameters of ab initio-derived potential of virtual-bond-angle bending - integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, - & ithetyp(-ntyp1:ntyp1),nntheterm - double precision aa0thet(-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & aathet(maxtheterm,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2), - & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2), - & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1, - &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2) - common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet, - & ffthet, - & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, - & ndouble,nntheterm -C Parameters of the side-chain probability distribution - common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), - & nlob(ntyp1) -C Virtual-bond lenghts - common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 - common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end -C Inverses of the actual virtual bond lengths - common /invlen/ vbld_inv(maxres2) diff --git a/source/cluster/wham/src-M/include_unres/COMMON.MINIM b/source/cluster/wham/src-M/include_unres/COMMON.MINIM deleted file mode 100644 index b231b47..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.MINIM +++ /dev/null @@ -1,3 +0,0 @@ - double precision tolf,rtolf - integer maxfun,maxmin - common /minimm/ tolf,rtolf,maxfun,maxmin diff --git a/source/cluster/wham/src-M/include_unres/COMMON.SBRIDGE b/source/cluster/wham/src-M/include_unres/COMMON.SBRIDGE deleted file mode 100644 index 5c87412..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.SBRIDGE +++ /dev/null @@ -1,9 +0,0 @@ - double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,dhpb, - & forcon,weidis - integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end - common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss, - & nfree,iss(maxss) - common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim), - & jhpb(maxdim),nhpb - common /restraints/ weidis - common /links_split/ link_start,link_end diff --git a/source/cluster/wham/src-M/include_unres/COMMON.SCCOR b/source/cluster/wham/src-M/include_unres/COMMON.SCCOR deleted file mode 100644 index fffe09b..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.SCCOR +++ /dev/null @@ -1,6 +0,0 @@ -C Parameters of the SCCOR term - double precision v1sccor,v2sccor - integer nterm_sccor - common/torsion/v1sccor(maxterm_sccor,ntyp,ntyp), - & v2sccor(maxterm_sccor,ntyp,ntyp), - & nterm_sccor diff --git a/source/cluster/wham/src-M/include_unres/COMMON.SCROT b/source/cluster/wham/src-M/include_unres/COMMON.SCROT deleted file mode 100644 index a352775..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.SCROT +++ /dev/null @@ -1,3 +0,0 @@ -C Parameters of the SC rotamers (local) term - double precision sc_parmin - common/scrot/sc_parmin(maxsccoef,ntyp) diff --git a/source/cluster/wham/src-M/include_unres/COMMON.TIME1 b/source/cluster/wham/src-M/include_unres/COMMON.TIME1 deleted file mode 100644 index f7f4849..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.TIME1 +++ /dev/null @@ -1,13 +0,0 @@ - DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY,RSTIME - INTEGER WhatsUp,ndelta - logical cutoffviol,cutoffeval,llocal - COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,RSTIME - COMMON/STOPTIM/WhatsUp,ndelta,cutoffviol,cutoffeval,llocal - double precision t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol, - & t_gviol,t_map,t_alamap,t_betamap - integer n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol, - & n_map,n_alamap,n_betamap - common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol, - & t_gviol,t_map,t_alamap,t_betamap, - & n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol, - & n_map,n_alamap,n_betamap diff --git a/source/cluster/wham/src-M/include_unres/COMMON.TORSION b/source/cluster/wham/src-M/include_unres/COMMON.TORSION deleted file mode 100644 index 55cc7f4..0000000 --- a/source/cluster/wham/src-M/include_unres/COMMON.TORSION +++ /dev/null @@ -1,25 +0,0 @@ -C Torsional constants of the rotation about virtual-bond dihedral angles - double precision v1,v2,vlor1,vlor2,vlor3,v0 - integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor), - & nlor(maxtor,maxtor),nterm_old -C 6/23/01 - constants for double torsionals - double precision v1c,v1s,v2c,v2s - integer ntermd_1,ntermd_2 - common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor), - & v1s(2,maxtermd_1,maxtor,maxtor,maxtor), - & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor) -C 9/18/99 - added Fourier coeffficients of the expansion of local energy -C surface - double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde - integer nloctyp - common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor), - & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor), - & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp - double precision b - common /fourier1/ b(13,maxtor) diff --git a/source/cluster/wham/src/include_unres/COMMON.CONTACTS b/source/cluster/wham/src/include_unres/COMMON.CONTACTS deleted file mode 100644 index d07a0f0..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.CONTACTS +++ /dev/null @@ -1,68 +0,0 @@ -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 Interactions of pseudo-dipoles generated by loc-el interactions. - double precision dip,dipderg,dipderx - common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres), - & 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/ Ub2(2,maxres),Ub2der(2,maxres),mu(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),Ctobr(2,maxres), - & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(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),DtUg2EUgder(2,2,2,maxres), - & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres) - double precision costab,sintab,costab2,sintab2 - common /rotat_old/ costab(maxres),sintab(maxres), - & costab2(maxres),sintab2(maxres),muder(2,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 - 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 diff --git a/source/cluster/wham/src/include_unres/COMMON.DERIV b/source/cluster/wham/src/include_unres/COMMON.DERIV deleted file mode 100644 index 596a365..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.DERIV +++ /dev/null @@ -1,32 +0,0 @@ - double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp, - & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr, - & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn, - & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc, - & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc, - & gscloc,gsclocx,gdfad,gdfat,gdfan,gdfab - integer nfl,icg - logical calc_grad - common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres), - & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres), - & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres), - & gradx_scp(3,maxres), - & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres), - & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres), - & gradcorr5(3,maxres),gradcorr6(3,maxres), - & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres), - & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres), - & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar), - & gel_loc_turn6(maxvar),gcorr_loc(maxvar), - & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres), - & gsccorx(3,maxres),gsccor_loc(maxres), - & gscloc(3,maxres),gsclocx(3,maxres), - & gdfad(3,maxres),gdfat(3,maxres),gdfan(3,maxres),gdfab(3,maxres), - & nfl,icg,calc_grad - double precision derx,derx_turn - common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2) - double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres), - & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres), - & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres), - & dZZ_XYZtab(3,maxres) - common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab, - & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab diff --git a/source/cluster/wham/src/include_unres/COMMON.FFIELD b/source/cluster/wham/src/include_unres/COMMON.FFIELD deleted file mode 100644 index cf03bcd..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.FFIELD +++ /dev/null @@ -1,30 +0,0 @@ -C----------------------------------------------------------------------- -C The following COMMON block selects the type of the force field used in -C calculations and defines weights of various energy terms. -C 12/1/95 wcorr added -C----------------------------------------------------------------------- - double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc, - & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4, - & wturn6,wvdwpp,wbond,weights,scal14,cutoff_corr,delt_corr, - & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta, - & r0_corr - integer ipot,n_ene_comp - common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc, - & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4, - & wturn6,wvdwpp,wbond,weights(max_ene), - & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta, - & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp - common /potentials/ potname(5) - character*3 potname -C----------------------------------------------------------------------- -C wlong,welec,wtor,wang,wscloc are the weight of the energy terms -C corresponding to side-chain, electrostatic, torsional, valence-angle, -C and local side-chain terms. -C -C IPOT determines which SC...SC interaction potential will be used: -C 1 - LJ: 2n-n Lennard-Jones -C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones) -C 3 - BP; Berne-Pechukas (angular dependence) -C 4 - GB; Gay-Berne (angular dependence) -C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential -C------------------------------------------------------------------------ diff --git a/source/cluster/wham/src/include_unres/COMMON.GEO b/source/cluster/wham/src/include_unres/COMMON.GEO deleted file mode 100644 index 8cfbbde..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.GEO +++ /dev/null @@ -1,2 +0,0 @@ - double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin - common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin diff --git a/source/cluster/wham/src/include_unres/COMMON.HEADER b/source/cluster/wham/src/include_unres/COMMON.HEADER deleted file mode 100644 index 7154812..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.HEADER +++ /dev/null @@ -1,2 +0,0 @@ - character*80 titel - common /header/ titel diff --git a/source/cluster/wham/src/include_unres/COMMON.INTERACT b/source/cluster/wham/src/include_unres/COMMON.INTERACT deleted file mode 100644 index 23bfd42..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.INTERACT +++ /dev/null @@ -1,25 +0,0 @@ - double precision aa,bb,augm,aad,bad,app,bpp,ael6,ael3 - integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,ielstart, - & ielend,nscp_gr,iscpstart,iscpend,iatsc_s,iatsc_e,iatel_s, - & iatel_e,iatscp_s,iatscp_e,ispp,iscp,expon,expon2 - common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp), - & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2), - & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr), - & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro, - & ielstart(maxres),ielend(maxres),nscp_gr(maxres), - & iscpstart(maxres,maxint_gr),iscpend(maxres,maxint_gr), - & iatsc_s,iatsc_e,iatel_s,iatel_e,iatscp_s,iatscp_e,ispp,iscp -C 12/1/95 Array EPS included in the COMMON block. - double precision eps,sigma,sigmaii,rs0,chi,chip,chip0,alp,signa0, - & sigii,sigma0,rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp, - & eps_orig - common /body/eps(ntyp,ntyp),sigma(ntyp,ntyp),sigmaii(ntyp,ntyp), - & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),chip0(ntyp),alp(ntyp), - & sigma0(ntyp),sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp), - & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2), - & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp) -c 12/5/03 modified 09/18/03 Bond stretching parameters. - double precision vbldp0,vbldsc0,akp,aksc,abond0 - integer nbondterm - common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp, - & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp) diff --git a/source/cluster/wham/src/include_unres/COMMON.LOCAL b/source/cluster/wham/src/include_unres/COMMON.LOCAL deleted file mode 100644 index 1d0f3aa..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.LOCAL +++ /dev/null @@ -1,36 +0,0 @@ - double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0, - & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2, - & vbl_cis,vbl0,vbld_inv - integer nlob,loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end -C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp), - & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp), - & sigc0(ntyp) -C Parameters of ab initio-derived potential of virtual-bond-angle bending - integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, - & ithetyp(ntyp1),nntheterm - double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1), - & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1), - & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1), - & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1), - & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1) - common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet, - & ffthet, - & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle, - & ndouble,nntheterm -C Parameters of the side-chain probability distribution - common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), - & nlob(ntyp1) -C Virtual-bond lenghts - common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 - common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end -C Inverses of the actual virtual bond lengths - common /invlen/ vbld_inv(maxres2) diff --git a/source/cluster/wham/src/include_unres/COMMON.MINIM b/source/cluster/wham/src/include_unres/COMMON.MINIM deleted file mode 100644 index b231b47..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.MINIM +++ /dev/null @@ -1,3 +0,0 @@ - double precision tolf,rtolf - integer maxfun,maxmin - common /minimm/ tolf,rtolf,maxfun,maxmin diff --git a/source/cluster/wham/src/include_unres/COMMON.NAMES b/source/cluster/wham/src/include_unres/COMMON.NAMES deleted file mode 100644 index a266339..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.NAMES +++ /dev/null @@ -1,7 +0,0 @@ - character*3 restyp - character*1 onelet - common /names/ restyp(ntyp+1),onelet(ntyp+1) - character*10 ename,wname - integer nprint_ene,print_order - common /namterm/ ename(max_ene),wname(max_ene),nprint_ene, - & print_order(max_ene) diff --git a/source/cluster/wham/src/include_unres/COMMON.SCCOR b/source/cluster/wham/src/include_unres/COMMON.SCCOR deleted file mode 100644 index 5217de7..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.SCCOR +++ /dev/null @@ -1,6 +0,0 @@ -C Parameters of the SCCOR term - double precision v1sccor,v2sccor - integer nterm_sccor - common/torsion/v1sccor(maxterm_sccor,20,20), - & v2sccor(maxterm_sccor,20,20), - & nterm_sccor diff --git a/source/cluster/wham/src/include_unres/COMMON.SCROT b/source/cluster/wham/src/include_unres/COMMON.SCROT deleted file mode 100644 index 2da7b8f..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.SCROT +++ /dev/null @@ -1,3 +0,0 @@ -C Parameters of the SC rotamers (local) term - double precision sc_parmin - common/scrot/sc_parmin(maxsccoef,20) diff --git a/source/cluster/wham/src/include_unres/COMMON.TIME1 b/source/cluster/wham/src/include_unres/COMMON.TIME1 deleted file mode 100644 index f7f4849..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.TIME1 +++ /dev/null @@ -1,13 +0,0 @@ - DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY,RSTIME - INTEGER WhatsUp,ndelta - logical cutoffviol,cutoffeval,llocal - COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,RSTIME - COMMON/STOPTIM/WhatsUp,ndelta,cutoffviol,cutoffeval,llocal - double precision t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol, - & t_gviol,t_map,t_alamap,t_betamap - integer n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol, - & n_map,n_alamap,n_betamap - common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol, - & t_gviol,t_map,t_alamap,t_betamap, - & n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol, - & n_map,n_alamap,n_betamap diff --git a/source/cluster/wham/src/include_unres/COMMON.TORSION b/source/cluster/wham/src/include_unres/COMMON.TORSION deleted file mode 100644 index 8a12451..0000000 --- a/source/cluster/wham/src/include_unres/COMMON.TORSION +++ /dev/null @@ -1,25 +0,0 @@ -C Torsional constants of the rotation about virtual-bond dihedral angles - double precision v1,v2,vlor1,vlor2,vlor3,v0 - integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), - & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) - & ,nterm_old -C 6/23/01 - constants for double torsionals - double precision v1c,v1s,v2c,v2s - integer ntermd_1,ntermd_2 - common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor), - & v1s(2,maxtermd_1,maxtor,maxtor,maxtor), - & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor) -C 9/18/99 - added Fourier coeffficients of the expansion of local energy -C surface - double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde - integer nloctyp - common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor), - & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor), - & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp - double precision b - common /fourier1/ b(13,maxtor) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 2c40d28..6b893c4 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -4446,6 +4446,7 @@ C include 'COMMON.NAMES' include 'COMMON.FFIELD' include 'COMMON.CONTROL' + include 'COMMON.TORCNSTR' double precision coskt(mmaxtheterm),sinkt(mmaxtheterm), & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle), & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble), -- 1.7.9.5