Simplify and fix how lambda values are set

[alexxy/gromacs.git] / src / gromacs / mdlib / md_support.cpp

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index 26c19efa166ccea033ae2885c5585bacb070f485..7e301f6bf752816130cc0534d36676beb7315003 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -426,92 +426,6 @@ void compute_globals(gmx_global_stat*               gstat,
     }
 }
 
-void setCurrentLambdasRerun(int64_t           step,
-                            const t_lambda*   fepvals,
-                            const t_trxframe* rerun_fr,
-                            const double*     lam0,
-                            t_state*          globalState)
-{
-    GMX_RELEASE_ASSERT(globalState != nullptr,
-                       "setCurrentLambdasGlobalRerun should be called with a valid state object");
-
-    if (rerun_fr->bLambda)
-    {
-        if (fepvals->delta_lambda == 0)
-        {
-            globalState->lambda[efptFEP] = rerun_fr->lambda;
-        }
-        else
-        {
-            /* find out between which two value of lambda we should be */
-            real frac      = step * fepvals->delta_lambda;
-            int  fep_state = static_cast<int>(std::floor(frac * fepvals->n_lambda));
-            /* interpolate between this state and the next */
-            /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
-            frac = frac * fepvals->n_lambda - fep_state;
-            for (int i = 0; i < efptNR; i++)
-            {
-                globalState->lambda[i] =
-                        lam0[i] + (fepvals->all_lambda[i][fep_state])
-                        + frac * (fepvals->all_lambda[i][fep_state + 1] - fepvals->all_lambda[i][fep_state]);
-            }
-        }
-    }
-    else if (rerun_fr->bFepState)
-    {
-        globalState->fep_state = rerun_fr->fep_state;
-        for (int i = 0; i < efptNR; i++)
-        {
-            globalState->lambda[i] = fepvals->all_lambda[i][globalState->fep_state];
-        }
-    }
-}
-
-void setCurrentLambdasLocal(const int64_t       step,
-                            const t_lambda*     fepvals,
-                            const double*       lam0,
-                            gmx::ArrayRef<real> lambda,
-                            const int           currentFEPState)
-/* find the current lambdas.  If rerunning, we either read in a state, or a lambda value,
-   requiring different logic. */
-{
-    if (fepvals->delta_lambda != 0)
-    {
-        /* find out between which two value of lambda we should be */
-        real frac = step * fepvals->delta_lambda;
-        if (fepvals->n_lambda > 0)
-        {
-            int fep_state = static_cast<int>(std::floor(frac * fepvals->n_lambda));
-            /* interpolate between this state and the next */
-            /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */
-            frac = frac * fepvals->n_lambda - fep_state;
-            for (int i = 0; i < efptNR; i++)
-            {
-                lambda[i] = lam0[i] + (fepvals->all_lambda[i][fep_state])
-                            + frac * (fepvals->all_lambda[i][fep_state + 1] - fepvals->all_lambda[i][fep_state]);
-            }
-        }
-        else
-        {
-            for (int i = 0; i < efptNR; i++)
-            {
-                lambda[i] = lam0[i] + frac;
-            }
-        }
-    }
-    else
-    {
-        /* if < 0, fep_state was never defined, and we should not set lambda from the state */
-        if (currentFEPState > -1)
-        {
-            for (int i = 0; i < efptNR; i++)
-            {
-                lambda[i] = fepvals->all_lambda[i][currentFEPState];
-            }
-        }
-    }
-}
-
 static void min_zero(int* n, int i)
 {
     if (i > 0 && (*n == 0 || i < *n))