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

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/
H A Ddf_history.cpp49 dfhist->wl_delta = 0; in init_df_history()
91 df_dest->wl_delta = df_source->wl_delta; in copy_df_history()
142 dfhist->wl_delta = 0; in done_df_history()
H A Dstate.h203 real wl_delta; //!< current wang-landau delta member
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dexpanded.cpp78 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights()
303 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating()
392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights()
412 dfhist->wl_delta); in UpdateWeights()
416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights()
1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile()
1541 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics()
1542 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics()
1549 dfhist->wl_delta = in ExpandedEnsembleDynamics()
1561 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdlib/
H A Dexpanded.cpp85 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights()
310 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating()
399 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights()
419 dfhist->wl_delta); in UpdateWeights()
423 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights()
1197 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile()
1583 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics()
1584 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics()
1591 dfhist->wl_delta = in ExpandedEnsembleDynamics()
1603 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
H A Dexpanded.cpp.preplumed78 dfhist->wl_delta = expand->init_wl_delta;
303 if (dfhist->wl_delta > expand->equil_wl_delta)
392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta;
412 dfhist->wl_delta);
416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]);
423 di = (real)1.0 + dfhist->wl_delta*(real)p_k[i];
1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta);
1542 …/* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less …
1544 && (dfhist->wl_delta < expand->init_wl_delta))
1551 dfhist->wl_delta =
[all …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdlib/
H A Dexpanded.cpp85 dfhist->wl_delta = expand->init_wl_delta; in init_df_history_weights()
310 if (dfhist->wl_delta > expand->equil_wl_delta) in CheckIfDoneEquilibrating()
399 dfhist->sum_weights[fep_state] -= dfhist->wl_delta; in UpdateWeights()
419 dfhist->wl_delta); in UpdateWeights()
423 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]); in UpdateWeights()
1197 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta); in PrintFreeEnergyInfoToFile()
1581 if ((dfhist->wl_delta <= ((totalsamples) / (totalsamples - 1.00001)) * oneovert) in ExpandedEnsembleDynamics()
1582 && (dfhist->wl_delta < expand->init_wl_delta)) in ExpandedEnsembleDynamics()
1589 dfhist->wl_delta = in ExpandedEnsembleDynamics()
1601 dfhist->wl_delta *= expand->wl_scale; in ExpandedEnsembleDynamics()
H A Dexpanded.cpp.preplumed78 dfhist->wl_delta = expand->init_wl_delta;
303 if (dfhist->wl_delta > expand->equil_wl_delta)
392 dfhist->sum_weights[fep_state] -= dfhist->wl_delta;
412 dfhist->wl_delta);
416 dfhist->sum_weights[i] -= dfhist->wl_delta * static_cast<real>(p_k[i]);
423 di = (real)1.0 + dfhist->wl_delta*(real)p_k[i];
1185 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta);
1540 …/* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less …
1542 && (dfhist->wl_delta < expand->init_wl_delta))
1549 dfhist->wl_delta =
[all …]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/
H A Ddistribute.cpp166 dd_bcast(dd, sizeof(real), &dfhist->wl_delta); in dd_distribute_dfhist()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dcheckpoint.cpp1861 ret = do_cpte_real(xd, part, i, fflags, &dfhist->wl_delta, list); in do_cpt_df_hist()