working gradient for cations

[unres4.git] / source / unres / data / energy_data.F90

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index 5f340cf..55353dc 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -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
 #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
@@ -379,4 +395,32 @@
          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,rborncat,&
+           sigmap1cat,sigmap2cat,chiscat,wquadcat,chippcat,&
+           epsintabcat,debaykapcat,chicat,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
+
+!        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)-----------------------
+
       end module energy_data