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Searched refs:sum_dg (Results 1 – 9 of 9) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Ddf_history.cpp54 snew(dfhist->sum_dg, dfhist->nlambda); in init_df_history()
96 df_dest->sum_dg[i] = df_source->sum_dg[i]; in copy_df_history()
126 sfree(dfhist->sum_dg); in done_df_history()
H A Dstate.h206 …real* sum_dg; //!< free energies of the states -- not actually used for weighting, but information… member
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dexpanded.cpp82 dfhist->sum_dg[i] = expand->init_lambda_weights[i]; in init_df_history_weights()
463 lam_dg[i] = dfhist->sum_dg[i + 1] - dfhist->sum_dg[i]; in UpdateWeights()
822 dfhist->sum_dg[0] = 0.0; in UpdateWeights()
824 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */ in UpdateWeights()
828 dfhist->sum_dg[i] = lam_dg[i - 1] + dfhist->sum_dg[i - 1]; in UpdateWeights()
831 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i]; in UpdateWeights()
1219 dg = dfhist->sum_dg[ifep + 1] - dfhist->sum_dg[ifep]; in PrintFreeEnergyInfoToFile()
1254 dfhist->sum_dg[ifep], dg, dv); in PrintFreeEnergyInfoToFile()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dexpanded.cpp89 dfhist->sum_dg[i] = expand->init_lambda_weights[i]; in init_df_history_weights()
470 lam_dg[i] = dfhist->sum_dg[i + 1] - dfhist->sum_dg[i]; in UpdateWeights()
829 dfhist->sum_dg[0] = 0.0; in UpdateWeights()
831 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */ in UpdateWeights()
835 dfhist->sum_dg[i] = lam_dg[i - 1] + dfhist->sum_dg[i - 1]; in UpdateWeights()
838 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i]; in UpdateWeights()
1231 dg = dfhist->sum_dg[ifep + 1] - dfhist->sum_dg[ifep]; in PrintFreeEnergyInfoToFile()
1267 dfhist->sum_dg[ifep], dg, dv); in PrintFreeEnergyInfoToFile()
H A Dexpanded.cpp.preplumed82 dfhist->sum_dg[i] = expand->init_lambda_weights[i];
463 lam_dg[i] = dfhist->sum_dg[i + 1] - dfhist->sum_dg[i];
822 dfhist->sum_dg[0] = 0.0;
824 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */
828 dfhist->sum_dg[i] = lam_dg[i - 1] + dfhist->sum_dg[i - 1];
831 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i];
1219 dg = dfhist->sum_dg[ifep + 1] - dfhist->sum_dg[ifep];
1254 dfhist->sum_dg[ifep], dg, dv);
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/
H A Dexpanded.cpp89 dfhist->sum_dg[i] = expand->init_lambda_weights[i]; in init_df_history_weights()
470 lam_dg[i] = dfhist->sum_dg[i + 1] - dfhist->sum_dg[i]; in UpdateWeights()
829 dfhist->sum_dg[0] = 0.0; in UpdateWeights()
831 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */ in UpdateWeights()
835 dfhist->sum_dg[i] = lam_dg[i - 1] + dfhist->sum_dg[i - 1]; in UpdateWeights()
838 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i]; in UpdateWeights()
1231 dg = dfhist->sum_dg[ifep + 1] - dfhist->sum_dg[ifep]; in PrintFreeEnergyInfoToFile()
1267 dfhist->sum_dg[ifep], dg, dv); in PrintFreeEnergyInfoToFile()
H A Dexpanded.cpp.preplumed82 dfhist->sum_dg[i] = expand->init_lambda_weights[i];
463 lam_dg[i] = dfhist->sum_dg[i + 1] - dfhist->sum_dg[i];
822 dfhist->sum_dg[0] = 0.0;
824 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */
828 dfhist->sum_dg[i] = lam_dg[i - 1] + dfhist->sum_dg[i - 1];
831 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i];
1219 dg = dfhist->sum_dg[ifep + 1] - dfhist->sum_dg[ifep];
1254 dfhist->sum_dg[ifep], dg, dv);
/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/
H A Ddistribute.cpp174 dd_bcast(dd, sizeof(real) * nlam, dfhist->sum_dg); in dd_distribute_dfhist()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dcheckpoint.cpp1867 ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_dg, list); in do_cpt_df_hist()