fix functional tests (#154)

Co-authored-by: pmblanco <pablomiguel.blanco@udl.cat>

Author: pm-blanco

samples/branched_polyampholyte.py

@@ -69,7 +69,8 @@
 if args.test:
     MD_steps_per_sample = 1
     ideal=True
-    N_polyampholyte_chains = 1 
+    N_samples = 2000 # improve the sampling for testing
+
 solvent_permitivity = 78.3
 N_polyampholyte_chains = 5
 polyampholyte_concentration = 5.56e-4 *pmb.units.mol/pmb.units.L
@@ -251,4 +252,4 @@
 data_path.mkdir(parents=True, exist_ok=True)
 time_series=pd.DataFrame(time_series)
 filename=built_output_name(input_dict={"pH":pH_value})
-time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False)
+time_series.to_csv(data_path / f"{filename}_time_series.csv", index=False)

samples/peptide_cpH.py

@@ -72,6 +72,7 @@
 if args.test:
     MD_steps_per_sample = 1
     ideal=True
+    N_samples = 2000 # improve sampling for testing
 
 # Peptide parameters
 sequence = args.sequence

testsuite/weak_polyelectrolyte_dialysis_test_data/data.csv

@@ -0,0 +1,6 @@
+csalt,cmon,pH,pKa,n_blocks,block_size,mean,err_mean,n_eff,tau_int
+value,value,value,value,nan,nan,alpha,alpha,alpha,alpha
+0.01,0.435,9,4,16.0,5.625,0.9938888888888889,0.0009782669231040671,69.726915596805,6.453748830676951
+0.01,0.435,3,4,16.0,5.625,0.03822222222222222,0.002196173720894064,49.65617564819513,9.062316904704018
+0.01,0.435,7,4,16.0,5.625,0.7143333333333334,0.008198146056605243,20.631416329721212,21.811396406718313
+0.01,0.435,5,4,16.0,5.625,0.24022222222222223,0.005238508882176492,29.478155904183986,15.265541082769019