improved log/report subsystem, playing around w/ pressure, sic hook

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index b140372..85a4950 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -133,12 +133,18 @@ typedef struct s_moldyn {
        int efd;                /* fd for energy log */
        unsigned int mwrite;    /* how often to log momentum */
        int mfd;                /* fd for momentum log */
+       unsigned int pwrite;    /* how often to log pressure */
+       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 swrite;    /* how often to create a save file */
        int rfd;                /* report file descriptor */
        char rtitle[64];        /* report title */
        char rauthor[64];       /* report author */
-       int pfd;                /* gnuplot script file descriptor */
+       int epfd;               /* energy gnuplot script file descriptor */
+       int ppfd;               /* pressure gnuplot script file descriptor */
+       int tpfd;               /* temperature gnuplot script file descriptor */
 
        u8 status;              /* general moldyn properties */
 
@@ -201,9 +207,11 @@ typedef struct s_moldyn {
 
 #define LOG_TOTAL_ENERGY               0x01
 #define LOG_TOTAL_MOMENTUM             0x02
-#define SAVE_STEP                      0x04
-#define VISUAL_STEP                    0x08
-#define CREATE_REPORT                  0x10
+#define LOG_PRESSURE                   0x04
+#define LOG_TEMPERATURE                        0x08
+#define SAVE_STEP                      0x10
+#define VISUAL_STEP                    0x20
+#define CREATE_REPORT                  0x40
 
 #define TRUE                           1
 #define FALSE                          0