update

[unres.git] / source / cluster / wham / src-M / include_unres / COMMON.DERIV

diff --git a/source/cluster/wham/src-M/include_unres/COMMON.DERIV b/source/cluster/wham/src-M/include_unres/COMMON.DERIV
index 79f8630..c2c0e42 100644 (file)
--- a/source/cluster/wham/src-M/include_unres/COMMON.DERIV
+++ b/source/cluster/wham/src-M/include_unres/COMMON.DERIV
@@ -1,25 +1,54 @@
-      double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp,
-     & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr,
-     & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn,
-     & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc,
-     & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc,
-     & gscloc,gsclocx
+      double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gelc_long
+     & gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp,gliptranc,gliptranx,
+     & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gloc_x,dtheta,dphi,dalpha,
+     & domega,gscloc,gsclocx,gradcorr,gradcorr_long,gradcorr5_long,
+     & gradcorr6_long,gcorr6_turn_long,gvdwx,gshieldx,gradafm,
+     & gg_tube,gg_tube_SC,
+     & gshieldc, gshieldc_loc, gshieldx_ec, gshieldc_ec,
+     & gshieldc_loc_ec, gshieldx_t3,gshieldc_t3,gshieldc_loc_t3,
+     & gshieldx_t4, gshieldc_t4,gshieldc_loc_t4,gshieldx_ll,
+     & gshieldc_ll, gshieldc_loc_ll
       integer nfl,icg
       logical calc_grad
       common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
-     & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
-     & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres),
-     & gradx_scp(3,maxres),
-     & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres),
-     & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres),
-     & gradcorr5(3,maxres),gradcorr6(3,maxres),
-     & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres),
-     & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres),
-     & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar),
-     & gel_loc_turn6(maxvar),gcorr_loc(maxvar),
-     & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
-     & gsccorx(3,maxres),gsccor_loc(maxres),
-     & gscloc(3,maxres),gsclocx(3,maxres),nfl,icg,calc_grad
+     & gradx(3,-1:maxres,2),gradc(3,-1:maxres,2),gvdwx(3,-1:maxres),
+     & gvdwc(3,-1:maxres),gelc(3,-1:maxres),gelc_long(3,-1:maxres),
+     & gvdwpp(3,-1:maxres),gvdwc_scpp(3,-1:maxres),
+     & gliptranc(3,-1:maxres),
+     & gliptranx(3,-1:maxres),
+     & gshieldx(3,-1:maxres), gshieldc(3,-1:maxres),
+     & gshieldc_loc(3,-1:maxres),
+     & gshieldx_ec(3,-1:maxres), gshieldc_ec(3,-1:maxres),
+     & gshieldc_loc_ec(3,-1:maxres),
+     & gshieldx_t3(3,-1:maxres), gshieldc_t3(3,-1:maxres),
+     & gshieldc_loc_t3(3,-1:maxres),
+     & gshieldx_t4(3,-1:maxres), gshieldc_t4(3,-1:maxres),
+     & gshieldc_loc_t4(3,-1:maxres),
+     & gshieldx_ll(3,-1:maxres), gshieldc_ll(3,-1:maxres),
+     & gshieldc_loc_ll(3,-1:maxres),
+     & gradafm(3,-1:maxres),gg_tube(3,-1:maxres),
+     & gg_tube_sc(3,-1:maxres),
+     & gradx_scp(3,-1:maxres),gvdwc_scp(3,-1:maxres),
+     & ghpbx(3,-1:maxres),
+     & ghpbc(3,-1:maxres),gloc(maxvar,2),gradcorr(3,-1:maxres),
+     & gradcorr_long(3,-1:maxres),gradcorr5_long(3,-1:maxres),
+     & gradcorr6_long(3,-1:maxres),gcorr6_turn_long(3,-1:maxres),
+     & gradxorr(3,-1:maxres),gradcorr5(3,-1:maxres),
+     & gradcorr6(3,-1:maxres),
+     & gloc_x(maxvar,2),gel_loc(3,-1:maxres),gel_loc_long(3,-1:maxres),
+     & gcorr3_turn(3,-1:maxres),
+     & gcorr4_turn(3,-1:maxres),gcorr6_turn(3,-1:maxres),
+     & gradb(3,-1:maxres),
+     & gradbx(3,-1:maxres),gel_loc_loc(maxvar),gel_loc_turn3(maxvar),
+     & gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),
+     & gcorr_loc(maxvar),
+     & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,-1:maxres),
+     & gsccorx(3,-1:maxres),gsccor_loc(-1:maxres),
+     & dtheta(3,2,-1:maxres),
+     & gscloc(3,-1:maxres),gsclocx(3,-1:maxres),
+     & dphi(3,3,-1:maxres),dalpha(3,3,-1:maxres),domega(3,3,-1:maxres),
+     & nfl,
+     & icg,cacl_grad
       double precision derx,derx_turn
       common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
       double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
@@ -28,3 +57,6 @@
      &  dZZ_XYZtab(3,maxres)
       common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab,
      &  dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab
+      integer igrad_start,igrad_end,jgrad_start(maxres),
+     &  jgrad_end(maxres)
+      common /mpgrad/ igrad_start,igrad_end,jgrad_start,jgrad_end