diff --git a/tools/thermo_extract.c b/tools/thermo_extract.c deleted file mode 100644 index f79da3aca9..0000000000 --- a/tools/thermo_extract.c +++ /dev/null @@ -1,238 +0,0 @@ -/* Written by Vikas Varshney - Dated Feb 22, 2007 - Contact Info: vikas.varshney@gmail.com - -The main purpose of this simple code is to extract thermodynamic -information such as Temperature, Pressure, Energy, etc from LAMMPS log -files, to plot them as a function of timestep in a simple plotting -programs such as xmgrace. - -Such plots are useful at initial stages of a simulation to make sure -the system is equilibrated. - -To run this program please compile it as - gcc -O3 thermo_extract.c -lm -o thermo_extract - -To extract temperature as a function of timestep, run the code as - -thermo_extract -p Temp -s/-m logfile1 logfile2 ... (all the log files) - -Time and temperature is output as 2 columns of data. It can -be re-directed to a file for plotting. - - -p for thermo parameter to extract - -s if the output format is single line, or - -m is the output format is multi line - -Few points - -1. The log file must contain a "thermo N" command where N is the - frequency of the thermo output. - -2. The name of the property "Temp" (in previous example) has to match - the thermo property in the logfile. - -3. The log file(s) can contain thermo info for multiple runs. - -4. Currently, you can only use one parameter as input, so for extracting - multiple properties, you have to run the code again. - -5. The Program uses the following keywords to keep track of the data in - the file. In general, these keywords are not used in input script (which - in turn get printed in log file) but are worth mentioning. - - PLEASE avoid using - "Dangerous", "Memory", "Step" and "Loop" in the input script - - "thermo" and "run" except when they are used to specify frequency of - thermo output and total number of steps to be run, respectively. - -*/ - -#include -#include -#include -#include -#include - -FILE *input; -char filename_input[100]; -char string1[100],*string2; -char temp[80]; -int j,k,check,timestep; -double datapoint; -int thermostylecounter,thermocounter,runcounter,totalsteps; -int narg1; -char *token; -char templl[80]; -int thermo[100]; -int run[100]; - -void scan_first_part() -{ - while(strcmp(temp,"Memory")) - fscanf(input,"%s ",&temp); -} - -void scan_data_multi(int temp1,char* chartemp) -{ - totalsteps=run[temp1]/thermo[temp1]+1; - for(j=0;j0) - {} - else - { - printf("Couldn't recognize parameter\n"); - exit(1); - } - - totalsteps=run[temp1]/thermo[temp1]+1; - for(j=0;j