Searched refs:sum_dg (Results 1 – 9 of 9) sorted by relevance
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
H A D | df_history.cpp | 54 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()
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H A D | state.h | 206 …real* sum_dg; //!< free energies of the states -- not actually used for weighting, but information… member
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | expanded.cpp | 82 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()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/ |
H A D | expanded.cpp | 89 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()
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H A D | expanded.cpp.preplumed | 82 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);
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/ |
H A D | expanded.cpp | 89 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()
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H A D | expanded.cpp.preplumed | 82 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);
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
H A D | distribute.cpp | 174 dd_bcast(dd, sizeof(real) * nlam, dfhist->sum_dg); in dd_distribute_dfhist()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
H A D | checkpoint.cpp | 1867 ret = do_cpte_reals(xd, part, i, fflags, nlambda, &dfhist->sum_dg, list); in do_cpt_df_hist()
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