pgf90 common cleaning

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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
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 (file)
--- 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),