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 */
#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