From d5c7c534efaa5b2b81c728cf293cf23a8b898c02 Mon Sep 17 00:00:00 2001 From: Abdullah Ahmad Date: Tue, 7 Nov 2023 00:54:41 +0000 Subject: [PATCH] Printing PMV integrals The integrals for the PMV densities are incorrect. Need to evaluate further. --- pyrism/tests/test_thermo.py | 1 - src/thermodynamics/thermo.rs | 6 ++++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/pyrism/tests/test_thermo.py b/pyrism/tests/test_thermo.py index b8931b2e..53befca3 100644 --- a/pyrism/tests/test_thermo.py +++ b/pyrism/tests/test_thermo.py @@ -1,5 +1,4 @@ from pyrism.rism_ctrl import * -from pyrism import rust_helpers import matplotlib.pyplot as plt mol = RismController("../data/cSPCE_DRISM_methane.toml") diff --git a/src/thermodynamics/thermo.rs b/src/thermodynamics/thermo.rs index 77204cd8..3b1c321d 100644 --- a/src/thermodynamics/thermo.rs +++ b/src/thermodynamics/thermo.rs @@ -193,6 +193,12 @@ impl<'a> TDDriver<'a> { let sfe = SFEs::new(&sfed, pressure, rism_kb_pmv, grid.dr); let temperature = self.solutions.config.data_config.temp; + println!( + "1: {}\n2: {}", + SFEs::integrate(&self.rism_kb_partial_molar_volume_density(), grid.dr), + SFEs::integrate(&self.rism_kb_partial_molar_volume_density_2(), grid.dr) + ); + Thermodynamics { temperature, total_density,