X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fenergy_data.f90;h=a26a0aa352549df91465e9894a7ee179ed502d9a;hb=4baa9e481f53d4c89b076f3aece756fc47282649;hp=44e3d3052ec05a42eadcd40b27d6065407c7f27e;hpb=04d0eb23476c67cc0cadc32bf09aa91c03e2dc15;p=unres4.git

diff --git a/source/unres/data/energy_data.f90 b/source/unres/data/energy_data.f90
index 44e3d30..a26a0aa 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=21 !10
+      integer,parameter :: max_ene=49 !10
 !-----------------------------------------------------------------------------
 ! Maximum number of terms in SC bond-stretching potential
       integer,parameter :: maxbondterm=3
@@ -66,7 +66,8 @@
        wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
        wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
        wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
-       wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpsb
+       wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
+       wcatcat,wscbase,wpepbase,wscpho,wpeppho
 #ifdef CLUSTER
       real(kind=8) :: scalscp
 #endif
@@ -104,6 +105,7 @@
       real(kind=8),dimension(:,:),allocatable :: ael6_nucl,&
         ael3_nucl,ael32_nucl,ael63_nucl
       integer :: expon,expon2, nnt,nct,itypro
+      integer,dimension(5) :: nnt_molec,nct_molec
       integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
       integer,dimension(:),allocatable :: nint_gr,itel,&
        ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
@@ -208,7 +210,8 @@
        ilip_start,ilip_end,itube_start,itube_end
       integer :: ibond_nucl_start,ibond_nucl_end,iphi_nucl_start,&
        iphi_nucl_end,iphid_nucl_start,iphid_nucl_end,& 
-       ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end
+       ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end,&
+        loc_start_nucl,loc_end_nucl
       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,&
@@ -262,6 +265,8 @@
 ! Parameters of the SC rotamers (local) term
 !      common/scrot/
       real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
+      real(kind=8),dimension(:,:),allocatable :: sc_parmin_nucl !(maxsccoef,ntyp)
+
 !-----------------------------------------------------------------------------
 ! common.torcnstr
 !      common /torcnstr/
@@ -269,9 +274,9 @@
       integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
       integer :: idihconstr_start,idihconstr_end, &
        ithetaconstr_start,ithetaconstr_end
-      real(kind=8) :: ftors
+!      real(kind=8) :: ftors
       real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
-      real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
+      real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
       real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
 
 !-----------------------------------------------------------------------------
@@ -332,8 +337,36 @@
 ! AFM
        real(kind=8) :: distafminit,forceAFMconst,velAFMconst
       integer :: afmend,afmbeg
+      real(kind=8),dimension(:,:), allocatable :: catprm
+
+         real(kind=8),dimension(:,:), allocatable ::  eps_scbase, &
+        sigma_scbase,                         &
+        sigmap1_scbase,sigmap2_scbase,        &
+        dhead_scbasei, dhead_scbasej, epshead_scbase,&
+        sig0head_scbase,  rborn_scbasei,rborn_scbasej,alphapol_scbase,epsintab_scbase,&
+        aa_scbase,bb_scbase
+         real(kind=8),dimension(:,:,:), allocatable :: alphasur_scbase, &
+        wdipdip_scbase,wqdip_scbase,chi_scbase,chipp_scbase,chis_scbase
 
+        real(kind=8),dimension(:), allocatable ::  eps_pepbase, &
+        sigma_pepbase,                         &
+        sigmap1_pepbase,sigmap2_pepbase,&
+        aa_pepbase,bb_pepbase
 
+         real(kind=8),dimension(:,:), allocatable :: alphasur_pepbase, &
+        wdipdip_pepbase,chi_pepbase,chipp_pepbase,chis_pepbase
 
+        real(kind=8),dimension(:), allocatable ::  eps_scpho, &
+        sigma_scpho,                         &
+        sigmap1_scpho,sigmap2_scpho,&
+        aa_scpho,bb_scpho,wqq_scpho,epsintab_scpho,alphapol_scpho,&
+        rborn_scphoi,rborn_scphoj,dhead_scphoi,alphi_scpho
 
+         real(kind=8),dimension(:,:), allocatable :: alphasur_scpho, &
+        chi_scpho,chipp_scpho,chis_scpho,              &
+        wqdip_scpho
+         real(kind=8) ,dimension(4) :: alphasur_peppho
+         real(kind=8) ,dimension(2) :: wqdip_peppho
+         real(kind=8) :: eps_peppho,sigma_peppho,sigmap1_peppho,sigmap2_peppho, &
+         aa_peppho,bb_peppho
       end module energy_data