working martini

[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 b42fec5..fb4ff11 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -73,7 +73,8 @@
        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,wdihc,wcatnucl,wcat_tran,wcat_ang
+       wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl,wcat_tran,wcat_ang,&
+       wlip_prot,wmartini
 #ifdef CLUSTER
       real(kind=8) :: scalscp
 #endif
@@ -223,6 +224,7 @@
        iphi_nucl_end,iphid_nucl_start,iphid_nucl_end,& 
        ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end,&
         loc_start_nucl,loc_end_nucl
+      integer :: icatb_start,icatb_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,&
@@ -424,6 +426,19 @@
         real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
            alphisocat,wqdipcat,dtailcat,wstatecat
          real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
+
+
+        real(kind=8),dimension(:,:),allocatable :: alphapolmart, alphapolmart2, &
+           epsheadmart,sig0headmart,sigiso1mart,sigiso2mart,rborn1mart,rborn2mart,&
+           sigmap1mart,sigmap2mart,chis1mart,chis2mart,wquadmart,chipp1mart,chipp2mart,&
+           epsintabmart,debaykapmart,chi1mart,chi2mart,sigmamart, nstatemart, epsmart,&
+           aa_aq_mart,bb_aq_mart
+
+        real(kind=8),dimension(:,:,:),allocatable :: alphasurmart,&
+           alphisomart,wqdipmart,dtailmart,wstatemart
+         real(kind=8),dimension(:,:,:,:),allocatable :: dheadmart
+
+
           integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
 !         integer :: ifirstrun,ilist_scp_first
 !        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
@@ -453,7 +468,11 @@
         newcontlistcatscangfi,newcontlistcatscangfj,&
         newcontlistcatscangfk,&
         newcontlistcatscangti,newcontlistcatscangtj,&
-        newcontlistcatscangtk,newcontlistcatscangtl
+        newcontlistcatscangtk,newcontlistcatscangtl,&
+        newcontlistcatcatnormi,newcontlistcatcatnormj,&
+        newcontlistmartsci,newcontlistmartscj,&
+        newcontlistmartpi,newcontlistmartpj
+
 
 
 
@@ -468,7 +487,12 @@
         g_ilist_catptran,g_ilist_catscang,g_ilist_catscangf,g_ilist_catscangt,&
         g_listcatscang_start,g_listcatscang_end,&
         g_listcatscangf_start,g_listcatscangf_end,&
-        g_listcatscangt_start,g_listcatscangt_end
+        g_listcatscangt_start,g_listcatscangt_end,&
+        g_listcatcatnorm_start,g_listcatcatnorm_end,g_ilist_catcatnorm,&
+        g_ilist_martp,g_ilist_martsc,&
+        g_listmartsc_start,g_listmartsc_end,&
+        g_listmartp_start,g_listmartp_end
+
 
 
 ! MARTINI FORCE FIELD
@@ -520,5 +544,9 @@
 !       buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
 !-------------------------------------------------------------------------
         real(kind=8),dimension(3,70000) :: ea
+#ifdef LBFGS 
+      character*9 statusbf
+      integer niter,nfun,ncalls
+#endif
 !      real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop,tubebufthick
       end module energy_data