X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=2d1a438b3935b05cc8dfd791a6505b8abf03a093;hb=0fbd532d8ddce9848df592ed586ffba439369284;hp=5160668f5379b72a1cee78db4aa31f7ca381299c;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 5160668..2d1a438 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -77,6 +77,7 @@ typedef struct s_moldyn_schedule {
 /* moldyn main structure */
 typedef struct s_moldyn {
 	int count;		/* total amount of atoms */
+	double mass;		/* total system mass */
 	t_atom *atom;		/* pointer to the atoms */
 
 	t_3dvec dim;		/* dimensions of the simulation volume */
@@ -139,9 +140,26 @@ typedef struct s_moldyn {
 	double tau_square;	/* delta t squared */
 	int total_steps;	/* total steps */
 
+	/* energy */
 	double energy;		/* potential energy */
 	double ekin;		/* kinetic energy */
 
+	/* energy averages & fluctuations */
+	double k_sum;		/* sum of kinetic energy */
+	double v_sum;		/* sum of potential energy */
+	double k_mean;		/* average of kinetic energy */
+	double v_mean;		/* average of potential energy */
+	double k2_sum;		/* sum of kinetic energy squared */
+	double v2_sum;		/* sum of potential energy squared */
+	double k2_mean;		/* average of kinetic energy squared */
+	double v2_mean;		/* average of potential energy squared */
+	double dk2_mean;	/* mean square kinetic energy fluctuations */
+	double dv2_mean;	/* mean square potential energy fluctuations */
+	
+	/* response functions */
+	double c_v_nve;		/* constant volume heat capacity (nve) */
+	double c_v_nvt;		/* constant volume heat capacity (nvt) */
+
 	char vlsdir[128];	/* visualization/log/save directory */
 	t_visual vis;		/* visualization interface structure */
 	u8 vlsprop;		/* log/vis/save properties */
@@ -209,7 +227,9 @@ typedef struct s_moldyn {
 #define PASCAL	(NEWTON/(METER*METER))			/* N / A^2 */
 #define BAR	((1.0e5*PASCAL))			/* N / A^2 */
 #define K_BOLTZMANN	(1.380650524e-23*METER*NEWTON)	/* NA/K */
+#define K_B2		(K_BOLTZMANN*K_BOLTZMANN)	/* (NA)^2/K^2 */
 #define EV		(1.6021765314e-19*METER*NEWTON)	/* NA */
+#define JOULE		(NEWTON*METER)			/* NA */
 
 #define MOLDYN_TEMP			273.0
 #define MOLDYN_TAU			1.0
@@ -388,10 +408,13 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
+double total_mass_calc(t_moldyn *moldyn);
 double temperature_calc(t_moldyn *moldyn);
 double get_temperature(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn,u8 equi_init);
 double pressure_calc(t_moldyn *moldyn);
+int energy_fluctuation_calc(t_moldyn *moldyn);
+int get_heat_capacity(t_moldyn *moldyn);
 double thermodynamic_pressure_calc(t_moldyn *moldyn);
 double get_pressure(t_moldyn *moldyn);
 int scale_volume(t_moldyn *moldyn);
@@ -427,4 +450,6 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 
 int moldyn_bc_check(t_moldyn *moldyn);
 
+int get_line(int fd,char *line,int max);
+
 #endif