Writing a script to repeat a C program (Umbrella Sampling Script)

In summary, the conversation discusses how to repeat a C code and save multiple data from it by changing a user-input variable. The options presented are creating a script or changing the program to loop, and references are suggested for learning basic C programming. A sample script for Linux is also provided.
  • #1
kd215
8
0
I have a C code that creates a small histogram, but I need it to rerun many many times by changing one variable that the user can input. I've NEVER used C until this week so if someone could given me an idea of how to write a script to repeat a code and save a bunch of data from it that would be great!

Thanks!
 
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  • #2
It's not clear to me what you want to do. You could create a script / batch file to run the program repeatedly, or you could change the program so that it loops and creates many historgrams.
 
  • #3
I don't even know the basics of writing a script. I'm really confused with the syntax. Are there any references for basic C programming that you know of?
 
  • #4
Sounds like your problem is not with C but with programming in general.
 
  • #5
kd215 said:
I don't even know the basics of writing a script.
What operating system are you using? If it's windows, then you'll be using MSDOS type batch files, which include a loop operator. If it's unix or linux, there are different command "shells", each with it's own scripting language (although they are similar).

kd215 said:
Are there any references for basic C programming that you know of?
I haven't kept up with the books or articles that are available. You could do a web search for "C primer", or perhaps get a textbook used for a local college class. Hopefully someone here at PF can recommend a book.
 
  • #6
Assuming you use Linux, copy the following lines into a file and make it executable (chmod u+x <filename>):
Code:
#!/bin/bash
for parameter in 0.1 0.2 0.3 ; do
  echo "calling the program with the parameter "$parameter

  # call the program.
  ./my_program $parameter

  # backup the result to some other file.
  cp theresultfile resultfile_of_parameter_$parameter
done
Customization to your needs should be straightforward - Windows scripts should be somewhat similar.
 

Related to Writing a script to repeat a C program (Umbrella Sampling Script)

1. How do I write a script to repeat a C program?

To write a script that repeats a C program, you will need to use a scripting language such as Bash, Python, or Perl. These languages have specific syntax and commands for executing C programs. You will need to learn the basics of the chosen scripting language and then use it to call and repeat your C program.

2. What is the purpose of an Umbrella Sampling Script?

An Umbrella Sampling Script is used to perform a simulation of a complex system by sampling different configurations of the system at specific energy states. This allows for the calculation of free energy landscapes and other thermodynamic properties of the system.

3. Can I use any C program with an Umbrella Sampling Script?

Yes, you can use any C program with an Umbrella Sampling Script as long as it is capable of calculating the energy states and configurations of the system. However, it is recommended to use a program specifically designed for Umbrella Sampling for more accurate results.

4. Do I need any special software to run an Umbrella Sampling Script?

Yes, you will need to have a compatible version of C compiler and scripting language installed on your computer. You may also need to install additional libraries or dependencies depending on the specific program and script you are using.

5. How can I debug my Umbrella Sampling Script if it is not working?

If your Umbrella Sampling Script is not working, you can use debugging techniques such as printing out variables and using a debugger tool specific to your scripting language. You can also refer to the documentation or seek help from online forums or communities for troubleshooting tips.

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