X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2FCOMMON.DERIV;h=873ad4e1ad271f870270c4f166cd9a145b436592;hb=f556d80a6510feca5aaf727b8f62720e7bd07aa0;hp=79f8630dfa57f578d0c2f80c9bbde85340510cc9;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git diff --git a/source/cluster/wham/src-M/COMMON.DERIV b/source/cluster/wham/src-M/COMMON.DERIV index 79f8630..873ad4e 100644 --- a/source/cluster/wham/src-M/COMMON.DERIV +++ b/source/cluster/wham/src-M/COMMON.DERIV @@ -3,13 +3,33 @@ & 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 + & gg_tube,gg_tube_SC, + & gscloc,gsclocx,gshieldx,gradafm, + & 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), + & gradx_scp(3,maxres),gg_tube(3,-1:maxres), + & gg_tube_sc(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), & 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),