Use updated MW in MCCCS-MN analysis

reproducibility_project/mdmc_ethanol_subproject/clear_folder.py

@@ -51,8 +51,9 @@ def main():
 
             for job in group:
                 os.chdir(job.workspace())
-                os.chdir("..")
-                os.system("rm -rf {}".format(job))
+                print(job)
+                # os.chdir("..")
+                os.system("rm -rf log-npt.txt")
                 # print(os.listdir())
                 # os.system("cat sig*state*json")
                 # os.system("cat sig*state*json")

reproducibility_project/mdmc_ethanol_subproject/src/engines/mcccs/project.py

@@ -287,7 +287,8 @@ def sanitize_npt_log(step, job):
     """Sanitize the output logs for NPT simulations."""
     import numpy as np
 
-    mw = job.sp.mass
+    mw = 46.068672
+    print("sanitizing for", job, "molecule =", job.sp.molecule, "mw=", mw)
     temp = job.sp.temperature
     files = sorted(glob("fort*12*{}*".format(step)))
     arrays = []
@@ -329,7 +330,7 @@ def sanitize_gemc_log(step, job):
     """Sanitize the output logs for gemc simulations."""
     import numpy as np
 
-    mw = job.sp.mass
+    mw = 46.068672
     files = sorted(glob("fort*12*{}*".format(step)))
     arrays_box1 = []
     arrays_box2 = []