X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fenergy_data.F90;h=0f5e406f6e46bacf1ac6c7ca4f6a339b97461ab5;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=5f340cfacd72a85d29db6dccabb7b68616d1a1ed;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index 5f340cf..0f5e406 100644
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -3,7 +3,7 @@
       use names
 !-----------------------------------------------------------------------------
 ! Max. number of energy intervals
-      integer,parameter :: max_ene=49 !10
+      integer,parameter :: max_ene=50 !10
 !-----------------------------------------------------------------------------
 ! Maximum number of terms in SC bond-stretching potential
       integer,parameter :: maxbondterm=3
@@ -18,6 +18,11 @@
 !-----------------------------------------------------------------------------
 ! 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/
@@ -68,7 +73,7 @@
        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
@@ -295,7 +300,14 @@
       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)
@@ -317,9 +329,13 @@
 !           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)
@@ -327,7 +343,7 @@
         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
@@ -348,6 +364,8 @@
        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,                         &
@@ -379,4 +397,72 @@
          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, alphapolcat2, &
+           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