+++ /dev/null
- module energy_data
-!-----------------------------------------------------------------------------
- use names
-!-----------------------------------------------------------------------------
-! Max. number of energy intervals
- integer,parameter :: max_ene=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
- 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