Changeset 094b41 for pcp/src

Timestamp:

Apr 18, 2008, 1:31:15 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

7b1792

Parents:

995ff3

Message:

enum thermostats with all the thermostat names

File:

• pcp/src/ions.h (modified) (2 diffs)

pcp/src/ions.h ¶

@@ -35 +35 @@
 enum IonMoveType { MoveIon, FixedIon};          //!< Whether the Ion is movable or not (influences kinetic energy among others)
 
+#define MaxThermostats 6      //!< maximum number of thermostat entries in Ions#ThermostatNames and Ions#ThermostatImplemented 
+enum thermostats { None, Woodcock, Gaussian, Langevin, Berendsen, NoseHoover };   //!< Thermostat names for output
+
 /** Structure containing data for a single ion type.
  * Contains Mass, atomic number, number of types, coordinates (current and the
@@ -53 +56 @@
   double *FIon_old;             //!< (?) Remembers prior force acting on the ion (two-dim array, see IonType::R)
   double *FEwald;                       //!< (?) Ewald force (two-dim array, see IonType::R)
+  double *FConstraint;//!< Constraint force acting on the ion, needed for Thermostat() (two-dim array, see IonType::R)  
   double IonFac;      //!< mass-like factor in CG structure optimization to determinte step width
   double *GammaA;     //!<