Changes in src/atom_trajectoryparticle.cpp [a3fded:112b09]

File:

• src/atom_trajectoryparticle.cpp (modified) (5 diffs)

src/atom_trajectoryparticle.cpp

@@ -5 +5 @@
  *      Author: heber
  */
+
+#include "Helpers/MemDebug.hpp"
 
 #include "atom.hpp"
@@ -13 +15 @@
 #include "log.hpp"
 #include "parser.hpp"
-#include "ThermoStatContainer.hpp"
 #include "verbose.hpp"
 
@@ -196 +197 @@
 void TrajectoryParticle::Thermostat_Langevin(int Step, gsl_rng * r, double *ekin, config *configuration)
 {
-  double sigma  = sqrt(configuration->Thermostats->TargetTemp/type->mass); // sigma = (k_b T)/m (Hartree/atomicmass = atomiclength/atomictime)
+  double sigma  = sqrt(configuration->TargetTemp/type->mass); // sigma = (k_b T)/m (Hartree/atomicmass = atomiclength/atomictime)
   Vector &U = Trajectory.U.at(Step);
   if (FixedIon == 0) { // even FixedIon moves, only not by other's forces
     // throw a dice to determine whether it gets hit by a heat bath particle
-    if (((((rand()/(double)RAND_MAX))*configuration->Thermostats->TempFrequency) < 1.)) {
+    if (((((rand()/(double)RAND_MAX))*configuration->TempFrequency) < 1.)) {
       DoLog(3) && (Log() << Verbose(3) << "Particle " << *this << " was hit (sigma " << sigma << "): " << sqrt(U[0]*U[0]+U[1]*U[1]+U[2]*U[2]) << " -> ");
       // pick three random numbers from a Boltzmann distribution around the desired temperature T for each momenta axis
@@ -224 +225 @@
   if (FixedIon == 0) { // even FixedIon moves, only not by other's forces
     for (int d=0; d<NDIM; d++) {
-      U[d] *= sqrt(1+(configuration->Deltat/configuration->Thermostats->TempFrequency)*(ScaleTempFactor-1));
+      U[d] *= sqrt(1+(configuration->Deltat/configuration->TempFrequency)*(ScaleTempFactor-1));
       *ekin += 0.5*type->mass * U[d]*U[d];
     }
@@ -254 +255 @@
   if (FixedIon == 0) { // even FixedIon moves, only not by other's forces
     for (int d=0; d<NDIM; d++) {
-        U[d] += configuration->Deltat/type->mass * (configuration->Thermostats->alpha * (U[d] * type->mass));
+        U[d] += configuration->Deltat/type->mass * (configuration->alpha * (U[d] * type->mass));
         *ekin += (0.5*type->mass) * U[d]*U[d];
       }