Simplify and fix how lambda values are set

[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 03f95e679732b88307517e9dfa42529c4cda34f1..9d89d6541be9601cfcfefa88226138aed396a516 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -86,6 +86,7 @@
 #include "gromacs/mdlib/force.h"
 #include "gromacs/mdlib/force_flags.h"
 #include "gromacs/mdlib/forcerec.h"
+#include "gromacs/mdlib/freeenergyparameters.h"
 #include "gromacs/mdlib/md_support.h"
 #include "gromacs/mdlib/mdatoms.h"
 #include "gromacs/mdlib/mdoutf.h"
@@ -164,7 +165,7 @@ void gmx::LegacySimulator::do_md()
     // will go away eventually.
     t_inputrec*  ir = inputrec;
     int64_t      step, step_rel;
-    double       t, t0 = ir->init_t, lam0[efptNR];
+    double       t, t0 = ir->init_t;
     gmx_bool     bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner;
     gmx_bool     bNS = FALSE, bNStList, bStopCM, bFirstStep, bInitStep, bLastStep = FALSE;
     gmx_bool     bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE;
@@ -255,7 +256,7 @@ void gmx::LegacySimulator::do_md()
 
     int*                fep_state = MASTER(cr) ? &state_global->fep_state : nullptr;
     gmx::ArrayRef<real> lambda    = MASTER(cr) ? state_global->lambda : gmx::ArrayRef<real>();
-    initialize_lambdas(fplog, *ir, MASTER(cr), fep_state, lambda, lam0);
+    initialize_lambdas(fplog, *ir, MASTER(cr), fep_state, lambda);
     Update     upd(*ir, deform);
     const bool doSimulatedAnnealing = initSimulatedAnnealing(ir, &upd);
     const bool useReplicaExchange   = (replExParams.exchangeInterval > 0);
@@ -760,7 +761,7 @@ void gmx::LegacySimulator::do_md()
         if (ir->efep != efepNO || ir->bSimTemp)
         {
             /* find and set the current lambdas */
-            setCurrentLambdasLocal(step, ir->fepvals, lam0, state->lambda, state->fep_state);
+            state->lambda = currentLambdas(step, *(ir->fepvals), state->fep_state);
 
             bDoDHDL     = do_per_step(step, ir->fepvals->nstdhdl);
             bDoFEP      = ((ir->efep != efepNO) && do_per_step(step, nstfep));