!-----------------------------------------------------------------------------
! Max. number of SC contacts
integer :: maxcont
+! Maximum number of valence and torsional in rigorous approach
+ integer,parameter :: maxtor_kcc=6
+ integer,parameter :: maxval_kcc=6
+ integer,parameter :: maxang_kcc=36
+
!-----------------------------------------------------------------------------
! commom.contacts
! common /contacts/
wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
- wcatcat,wscbase,wpepbase,wscpho,wpeppho
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
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)
+! ---- for rigorous approach
integer :: ntortyp,nterm_old
+! integer nloctyp
+ integer,dimension(:,:),allocatable :: nterm_kcc_Tb,nterm_kcc
+ integer,dimension(:),allocatable :: iloctyp,itype2loc
+ real(kind=8),dimension(:,:,:,:,:),allocatable :: v1_kcc,v2_kcc
+ real(kind=8),dimension(:,:),allocatable :: v1bend_chyb
+ integer,dimension(:),allocatable :: nbend_kcc_Tb
!------torsion nucleic
real(kind=8),dimension(:,:),allocatable :: v0_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
real(kind=8),dimension(:,:,:),allocatable :: v1_nucl,v2_nucl !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
! surfacecommon
! common/fourier/
real(kind=8),dimension(:,:),allocatable :: b1,b2,&
- b1tilde !(2,-maxtor:maxtor),
+ b1tilde,b2tilde,gtb1,gtb2!(2,-maxtor:maxtor),
real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
- ctilde,dtilde !(2,2,-maxtor:maxtor)
+ ctilde,dtilde,bnew1,bnew2,ccnew,ddnew,bnew1tor,&
+ bnew2tor,ccnewtor,ddnewtor,ccold,ddold,eeold,&
+ gtCC,gtDD,gtEE,gtEUg
+ real(kind=8),dimension(:,:,:,:),allocatable :: eenew,eenewtor
+ real(kind=8),dimension(:,:),allocatable :: e0new,e0newtor
integer :: nloctyp
! common/fourier/ z wham
real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
integer,dimension(:),allocatable :: icharge
real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
- epsintab
+ epsintab,debaykap
real(kind=8),dimension(:,:,:),allocatable :: alphasur,alphiso,&
wqdip,wstate,dtail
real(kind=8),dimension(:,:,:,:),allocatable :: dhead
real(kind=8) :: distafminit,forceAFMconst,velAFMconst
integer :: afmend,afmbeg
real(kind=8),dimension(:,:), allocatable :: catprm
+ real(kind=8),dimension(:,:,:), allocatable :: catnuclprm
+
real(kind=8),dimension(:,:), allocatable :: eps_scbase, &
sigma_scbase, &
real(kind=8) ,dimension(2) :: wqdip_peppho
real(kind=8) :: eps_peppho,sigma_peppho,sigmap1_peppho,sigmap2_peppho, &
aa_peppho,bb_peppho
+!------------- for psi prec constraints
+ real(kind=8),dimension(:,:), allocatable :: vpsipred,sdihed
+
+!23 Jul 2019 ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)--------------------
+! real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+! epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,sigmap1cat,&
+! sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
+! epsintabcat,debaykapcat
+ integer,dimension(:),allocatable :: ichargecat
+! integer oldion
+
+ real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+ epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborn1cat,rborn2cat,&
+ sigmap1cat,sigmap2cat,chis1cat,chis2cat,wquadcat,chipp1cat,chipp2cat,&
+ epsintabcat,debaykapcat,chi1cat,chi2cat,sigmacat, nstatecat, epscat,&
+ aa_aq_cat,bb_aq_cat
+
+ real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
+ alphisocat,wqdipcat,dtailcat,wstatecat
+ real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
+ integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
+! integer :: ifirstrun,ilist_scp_first
+! real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
+! sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
+! epsintab,debaykap
+
+
+!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
+!
+! FRAGMENT FOR INTERACTION LIST
+ integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
+ newcontlisti,newcontlistj, newcontlistscpi,newcontlistscpj
+ integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
+ g_listscsc_start,g_listscsc_end
+!homology
+ integer :: inprint,npermut,&
+ tubelog,constr_homology,homol_nset
+ logical :: mremd_dec,out_cart,&
+ out_int,gmatout,&
+ with_dihed_constr,read2sigma,start_from_model,read_homol_frag,&
+ out_template_coord,out_template_restr,loc_qlike,adaptive
+ real(kind=8) :: aincr,waga_dist,waga_angle,waga_theta,&
+ waga_d,dist2_cut
+ real(kind=8),dimension(:),allocatable :: waga_homology
+ real(kind=8),dimension(:,:),allocatable :: odl,&
+ sigma_odl,dih,sigma_dih, sigma_odlir, xxtpl,&
+ yytpl,zztpl,thetatpl,sigma_theta,sigma_d
+ integer,dimension(:),allocatable :: ires_homo,jres_homo
+ integer,dimension(:,:),allocatable :: idomain,tabpermchain,iequiv,&
+ chain_border,chain_border1
+ integer :: lim_odl,lim_dih,link_start_homo,&
+ link_end_homo,idihconstr_start_homo,idihconstr_end_homo
+ logical,dimension(:,:),allocatable :: l_homo
+ integer ::nchain,iprzes,&
+ npermchain,&
+ nchain_group,&
+ nmodel_start,nran_start
+! real(kind=8),dimension(:,:),allocatable :: c,dc,dc_old,xloc,xrot,&
+! dc_norm,dc_norm2,cref,crefjlee
+! real(kind=8),dimension(:),allocatable :: d_c_work
+ real(kind=8),dimension(:,:,:),allocatable :: chomo
+! real(kind=8) :: totTafm
+ character(len=256),dimension(:),allocatable:: pdbfiles_chomo
+ integer,dimension(:),allocatable :: chain_length,ireschain,&
+ nequiv,mapchain, nres_chomo
+ real(kind=8) :: enecut,sscut,sss,sssgrad
+! buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
+! real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop,tubebufthick
end module energy_data
projects / unres4.git / blobdiff