--- /dev/null
+ module energy_data
+!-----------------------------------------------------------------------------
+ use names
+!-----------------------------------------------------------------------------
+! Max. number of energy intervals
+ integer,parameter :: max_ene=21 !10
+!-----------------------------------------------------------------------------
+! Maximum number of terms in SC bond-stretching potential
+ integer,parameter :: maxbondterm=3
+!-----------------------------------------------------------------------------
+! Max. number of derivatives of virtual-bond and side-chain vectors in theta
+! or phi.
+ integer :: maxdim
+!-----------------------------------------------------------------------------
+! Max. number of contacts per residue
+ integer :: maxconts
+!-----------------------------------------------------------------------------
+! Max. number of SC contacts
+ integer :: maxcont
+!-----------------------------------------------------------------------------
+! commom.contacts
+! common /contacts/
+ integer :: ncont,ncont_ref
+ integer,dimension(:,:),allocatable :: icont,icont_ref !(2,maxcont)
+!#ifdef WHAM_RUN
+! integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham
+! integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham
+!#endif
+! 12/13/2008 (again Poland-Jaruzel war anniversary)
+! RE: Parallelization of 4th and higher order loc-el correlations
+! common /contdistrib/
+ integer,dimension(:),allocatable :: iat_sent !(maxres)
+! iat_sent - zainicjowane w initialize_p.F;
+ integer,dimension(:,:,:),allocatable :: iint_sent,iint_sent_local !(4,maxres,maxres)
+ integer,dimension(:,:),allocatable :: iturn3_sent,iturn4_sent,&
+ iturn3_sent_local,iturn4_sent_local !(4,maxres),
+ integer,dimension(:),allocatable :: itask_cont_from,itask_cont_to !(0:max_fg_procs-1),
+ integer :: nat_sent,ntask_cont_from,ntask_cont_to
+!-----------------------------------------------------------------------------
+! commom.deriv;
+! common /derivat/
+ real(kind=8),dimension(:,:),allocatable :: dcdv,dxdv !(6,maxdim)
+ real(kind=8),dimension(:,:),allocatable :: dxds !(6,maxres)
+ real(kind=8),dimension(:,:,:),allocatable :: gradx,gradc !(3,maxres,2)
+ real(kind=8),dimension(:,:),allocatable :: gvdwx !(3,maxres)
+ real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2) ,gloc_x !!! nie używane
+ real(kind=8),dimension(:,:,:),allocatable :: dtheta !(3,2,maxres)
+ real(kind=8),dimension(:,:,:),allocatable :: dphi,dalpha,domega !(3,3,maxres)
+ integer :: nfl,icg
+
+! common /derivat/ wham
+ logical :: calc_grad
+! common /mpgrad/
+ integer :: igrad_start,igrad_end
+ integer,dimension(:),allocatable :: jgrad_start,jgrad_end !(maxres)
+!-----------------------------------------------------------------------------
+! The following COMMON block selects the type of the force field used in
+! calculations and defines weights of various energy terms.
+! 12/1/95 wcorr added
+!-----------------------------------------------------------------------------
+! common.ffield
+! common /ffield/
+ integer :: n_ene_comp
+ integer :: rescale_mode
+ real(kind=8) :: wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,&
+ wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
+ wturn6,wvdwpp
+#ifdef CLUSTER
+ real(kind=8) :: scalscp
+#endif
+ real(kind=8),dimension(:),allocatable :: weights !(n_ene)
+ real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
+ integer :: ipot
+! common /potentials/
+ character(len=3),dimension(5) :: potname = &
+ (/'LJ ','LJK','BP ','GB ','GBV'/)
+!-----------------------------------------------------------------------------
+! wlong,welec,wtor,wang,wscloc are the weight of the energy terms
+! corresponding to side-chain, electrostatic, torsional, valence-angle,
+! and local side-chain terms.
+!
+! IPOT determines which SC...SC interaction potential will be used:
+! 1 - LJ: 2n-n Lennard-Jones
+! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
+! 3 - BP; Berne-Pechukas (angular dependence)
+! 4 - GB; Gay-Berne (angular dependence)
+! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
+!-----------------------------------------------------------------------------
+! common.interact
+! common /interact/
+ real(kind=8),dimension(:,:),allocatable :: aa,bb,augm !(ntyp,ntyp)
+ real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
+ real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
+ integer :: expon,expon2, nnt,nct,itypro
+ integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
+ integer,dimension(:),allocatable :: nint_gr,itype,itel,&
+ ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
+ integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
+ integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
+ iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
+! 12/1/95 Array EPS included in the COMMON block.
+! common /body/
+ real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
+ real(kind=8),dimension(:,:),allocatable :: eps,sigmaii,&
+ rs0,chi,r0,r0e !(ntyp,ntyp) r0e !!! nie używane
+ real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
+ sigii,rr0 !(ntyp)
+ real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
+ real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
+! 12/5/03 modified 09/18/03 Bond stretching parameters.
+! common /stretch/
+ real(kind=8) :: vbldp0,akp,distchainmax
+ real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
+ integer,dimension(:),allocatable :: nbondterm !(ntyp)
+!-----------------------------------------------------------------------------
+! common.local
+! Parameters of ab initio-derived potential of virtual-bond-angle bending
+! common /theta_abinitio/
+ integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
+ ndouble,nntheterm
+ integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
+ real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
+!(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
+ real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
+ real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
+ ccthet,ddthet,eethet
+!(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
+ real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet
+!(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
+! Parameters of the virtual-bond-angle probability distribution
+! common /thetas/
+ real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
+ sig0,sigc0 !(-ntyp:ntyp)
+ real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
+ real(kind=8),dimension(:,:),allocatable :: polthet !(0:3,-ntyp:ntyp)
+ real(kind=8),dimension(:,:),allocatable :: gthet !(3,-ntyp:ntyp)
+! Parameters of the side-chain probability distribution
+! common /sclocal/
+ real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
+ real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
+ real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
+ real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
+ integer,dimension(:),allocatable :: nlob !(ntyp1)
+! Virtual-bond lenghts
+! common /peptbond/
+ real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
+! common /indices/
+ integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
+ iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
+ ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
+ iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
+ iint_end,iphi1_start,iphi1_end,itau_start,itau_end
+ integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
+ ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
+ iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
+ iint_count,iint_displ !(0:max_fg_procs-1)
+!-----------------------------------------------------------------------------
+! common.MD
+! common /mdgrad/
+ real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
+ real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES) !!! nie używane
+! common /back_constr/
+ integer :: nfrag_back
+ real(kind=8) :: uconst_back
+ real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
+ real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
+ integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
+! common /qmeas/
+ real(kind=8),dimension(50) :: qfrag
+ real(kind=8),dimension(100) :: qpair
+ real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
+ real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
+ real(kind=8) :: eq_time,Uconst
+ integer :: iset,nset
+ integer,dimension(:),allocatable :: mset !(maxprocs/20)
+ integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
+ integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
+ integer :: nfrag,npair
+ logical :: usampl
+!-----------------------------------------------------------------------------
+! common.sbridge
+! common /sbridge/
+ real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
+ integer :: ns,nss,nfree
+ integer,dimension(:),allocatable :: iss !(maxss)
+! common /links/
+ real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1 !(maxdim) !el dhpb1 !!! nie używane
+ integer :: nhpb
+ integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
+! common /restraints/
+ real(kind=8) :: weidis
+! common /links_split/
+ integer :: link_start,link_end
+! common /dyn_ssbond/
+ real(kind=8) :: Ht
+ integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
+ logical :: dyn_ss
+ logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
+!-----------------------------------------------------------------------------
+! common.sccor
+! Parameters of the SCCOR term
+! common/sccor/
+ real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
+ real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
+ integer :: nsccortyp
+ integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
+ integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
+ real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
+ vlor2sccor,vlor3sccor !(maxterm_sccor,20,20)
+ real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
+ real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
+!-----------------------------------------------------------------------------
+! common.scrot
+! Parameters of the SC rotamers (local) term
+! common/scrot/
+ real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
+!-----------------------------------------------------------------------------
+! common.torcnstr
+! common /torcnstr/
+ integer :: ndih_constr,ndih_nconstr
+ integer,dimension(:),allocatable :: idih_constr,idih_nconstr !(maxdih_constr)
+ integer :: idihconstr_start,idihconstr_end
+ real(kind=8) :: ftors
+ real(kind=8),dimension(:),allocatable :: drange !(maxdih_constr)
+ real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
+!-----------------------------------------------------------------------------
+! common.torsion
+! Torsional constants of the rotation about virtual-bond dihedral angles
+! common/torsion/
+ real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
+#ifdef CRYST_TOR
+ real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
+#else
+ real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
+#endif
+ real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
+ real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
+ integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
+ integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
+ integer :: ntortyp,nterm_old
+! 6/23/01 - constants for double torsionals
+! common /torsiond/
+ real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s
+ !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
+ real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
+ !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
+ integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
+ !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
+! 9/18/99 - added Fourier coeffficients of the expansion of local energy
+! surfacecommon
+! common/fourier/
+ real(kind=8),dimension(:,:),allocatable :: b1,b2,&
+ b1tilde !(2,-maxtor:maxtor),
+ real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
+ ctilde,dtilde !(2,2,-maxtor:maxtor)
+ integer :: nloctyp
+! common/fourier/ z wham
+ real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
+!-----------------------------------------------------------------------------
+! common.var
+! Store the geometric variables in the following COMMON block.
+! common /var/ in module geometry_data
+! Store the angles and variables corresponding to old conformations (for use
+! in MCM).
+! common /oldgeo/
+!el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
+! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
+! integer,dimension(:),allocatable :: Origin !(maxsave)
+! integer :: nstore
+! freeze some variables
+! common /restr/
+ real(kind=8),dimension(:),allocatable :: varall !(maxvar)
+ integer,dimension(:),allocatable :: mask_theta,&
+ mask_phi,mask_side !(maxres)
+ logical :: mask_r
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+ end module energy_data
projects / unres4.git / blobdiff