implemented basic p ctrl stuff + video with 13 fps

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 3867fc0..83b3a86 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -137,7 +137,8 @@ typedef struct s_moldyn {
        double gp_sum;          /* sum over all gp */
        double gp_avg;          /* average value of gp */
 
-       double virial;          /* actual virial */
+       t_virial vir;           /* actual virial */
+       double virial;
        double virial_sum;      /* sum over all calculated virials */
        double virial_avg;      /* average of virial */
 
@@ -146,8 +147,10 @@ typedef struct s_moldyn {
        double p_sum;           /* sum over all p */
        double p_avg;           /* average value of p */
 
-       t_3dvec tp;             /* thermodynamic pressure dU/dV */
-       double dv;              /* dV for thermodynamic pressure calc */
+       double tp;              /* thermodynamic pressure dU/dV */
+       double tp_sum;          /* sum over dU/dV pressure */
+       double tp_avg;          /* average value of dU/dV pressure */
+       int tp_cnt;             /* how often to do thermodynamic p calc */
 
        /* pressure and temperature control (velocity/volume scaling) */
        /* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
@@ -198,7 +201,9 @@ typedef struct s_moldyn {
        int pfd;                /* fd for pressure log */
        unsigned int twrite;    /* how often to log temperature */
        int tfd;                /* fd for temperature log */
-       unsigned int vwrite;    /* how often to visualize atom information */
+       unsigned int vwrite;    /* how often to log volume */
+       int vfd;                /* fd for volume log */
+       unsigned int awrite;    /* how often to visualize atom information */
        unsigned int swrite;    /* how often to create a save file */
        int rfd;                /* report file descriptor */
        char rtitle[64];        /* report title */
@@ -252,6 +257,7 @@ typedef struct s_moldyn {
 #define KILOGRAM                       (1.0/AMU)               /* amu */
 #define NEWTON (METER*KILOGRAM/(SECOND*SECOND))        /* A amu / fs^2 */
 #define PASCAL (NEWTON/(METER*METER))                  /* N / A^2 */
+#define GPA    (1e9*PASCAL)                            /* 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 */
@@ -274,9 +280,10 @@ typedef struct s_moldyn {
 #define LOG_TOTAL_MOMENTUM             0x02
 #define LOG_PRESSURE                   0x04
 #define LOG_TEMPERATURE                        0x08
-#define SAVE_STEP                      0x10
-#define VISUAL_STEP                    0x20
-#define CREATE_REPORT                  0x40
+#define LOG_VOLUME                     0x10
+#define SAVE_STEP                      0x20
+#define VISUAL_STEP                    0x40
+#define CREATE_REPORT                  0x80
 
 #define TRUE                           1
 #define FALSE                          0