In [28]:
import os
from batchcalc.calculator import BatchCalculator, Component, Chemical
# create te model
bc = BatchCalculator()
bc.new_dbsession(os.path.join(os.getcwd(), 'zeolite.db'))
# get the components
moles = [8.0, 1.7, 1.0, 24.0, 410.0, 1.7]
bc.components = bc.session.query(Component).filter(Component.id < 7).order_by(Component.id).all()
for c, m in zip(bc.components, moles):
c.moles = m
# now get the chemicals
ids = [1, 2, 5, 9, 10, 11]
for i in ids:
bc.chemicals.append(bc.session.query(Chemical).filter(Chemical.id==i).one())
# do the calculation
bc.calculate()
2014-12-31 01:01:53,686 INFO sqlalchemy.engine.base.Engine SELECT CAST('test plain returns' AS VARCHAR(60)) AS anon_1
INFO:sqlalchemy.engine.base.Engine:SELECT CAST('test plain returns' AS VARCHAR(60)) AS anon_1
2014-12-31 01:01:53,687 INFO sqlalchemy.engine.base.Engine ()
INFO:sqlalchemy.engine.base.Engine:()
2014-12-31 01:01:53,688 INFO sqlalchemy.engine.base.Engine SELECT CAST('test unicode returns' AS VARCHAR(60)) AS anon_1
INFO:sqlalchemy.engine.base.Engine:SELECT CAST('test unicode returns' AS VARCHAR(60)) AS anon_1
2014-12-31 01:01:53,689 INFO sqlalchemy.engine.base.Engine ()
INFO:sqlalchemy.engine.base.Engine:()
2014-12-31 01:01:53,691 INFO sqlalchemy.engine.base.Engine BEGIN (implicit)
INFO:sqlalchemy.engine.base.Engine:BEGIN (implicit)
2014-12-31 01:01:53,694 INFO sqlalchemy.engine.base.Engine SELECT components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM components
WHERE components.id < ? ORDER BY components.id
INFO:sqlalchemy.engine.base.Engine:SELECT components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM components
WHERE components.id < ? ORDER BY components.id
2014-12-31 01:01:53,695 INFO sqlalchemy.engine.base.Engine (7,)
INFO:sqlalchemy.engine.base.Engine:(7,)
2014-12-31 01:01:53,700 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,701 INFO sqlalchemy.engine.base.Engine (1,)
INFO:sqlalchemy.engine.base.Engine:(1,)
2014-12-31 01:01:53,706 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,707 INFO sqlalchemy.engine.base.Engine (2,)
INFO:sqlalchemy.engine.base.Engine:(2,)
2014-12-31 01:01:53,711 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,713 INFO sqlalchemy.engine.base.Engine (5,)
INFO:sqlalchemy.engine.base.Engine:(5,)
2014-12-31 01:01:53,717 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,718 INFO sqlalchemy.engine.base.Engine (9,)
INFO:sqlalchemy.engine.base.Engine:(9,)
2014-12-31 01:01:53,721 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,722 INFO sqlalchemy.engine.base.Engine (10,)
INFO:sqlalchemy.engine.base.Engine:(10,)
2014-12-31 01:01:53,727 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.id = ?
2014-12-31 01:01:53,728 INFO sqlalchemy.engine.base.Engine (11,)
INFO:sqlalchemy.engine.base.Engine:(11,)
2014-12-31 01:01:53,732 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,733 INFO sqlalchemy.engine.base.Engine (1,)
INFO:sqlalchemy.engine.base.Engine:(1,)
2014-12-31 01:01:53,738 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,739 INFO sqlalchemy.engine.base.Engine (2,)
INFO:sqlalchemy.engine.base.Engine:(2,)
2014-12-31 01:01:53,744 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,745 INFO sqlalchemy.engine.base.Engine (3,)
INFO:sqlalchemy.engine.base.Engine:(3,)
2014-12-31 01:01:53,750 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,751 INFO sqlalchemy.engine.base.Engine (4,)
INFO:sqlalchemy.engine.base.Engine:(4,)
2014-12-31 01:01:53,756 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,759 INFO sqlalchemy.engine.base.Engine (5,)
INFO:sqlalchemy.engine.base.Engine:(5,)
2014-12-31 01:01:53,763 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals JOIN batch ON chemicals.id = batch.chemical_id
WHERE batch.component_id = ?
2014-12-31 01:01:53,764 INFO sqlalchemy.engine.base.Engine (6,)
INFO:sqlalchemy.engine.base.Engine:(6,)
2014-12-31 01:01:53,769 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,770 INFO sqlalchemy.engine.base.Engine (1,)
INFO:sqlalchemy.engine.base.Engine:(1,)
2014-12-31 01:01:53,777 INFO sqlalchemy.engine.base.Engine SELECT kinds.id AS kinds_id, kinds.name AS kinds_name
FROM kinds
WHERE kinds.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT kinds.id AS kinds_id, kinds.name AS kinds_name
FROM kinds
WHERE kinds.id = ?
2014-12-31 01:01:53,778 INFO sqlalchemy.engine.base.Engine (2,)
INFO:sqlalchemy.engine.base.Engine:(2,)
2014-12-31 01:01:53,782 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.formula = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.formula = ?
2014-12-31 01:01:53,783 INFO sqlalchemy.engine.base.Engine ('H2O',)
INFO:sqlalchemy.engine.base.Engine:('H2O',)
2014-12-31 01:01:53,788 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,789 INFO sqlalchemy.engine.base.Engine (2,)
INFO:sqlalchemy.engine.base.Engine:(2,)
2014-12-31 01:01:53,793 INFO sqlalchemy.engine.base.Engine SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.formula = ?
INFO:sqlalchemy.engine.base.Engine:SELECT chemicals.kind_id AS chemicals_kind_id, chemicals.electrolyte_id AS chemicals_electrolyte_id, chemicals.physical_form_id AS chemicals_physical_form_id, chemicals.id AS chemicals_id, chemicals.name AS chemicals_name, chemicals.formula AS chemicals_formula, chemicals.molwt AS chemicals_molwt, chemicals.short_name AS chemicals_short_name, chemicals.concentration AS chemicals_concentration, chemicals.cas AS chemicals_cas, chemicals.density AS chemicals_density, chemicals.pk AS chemicals_pk, chemicals.smiles AS chemicals_smiles
FROM chemicals
WHERE chemicals.formula = ?
2014-12-31 01:01:53,794 INFO sqlalchemy.engine.base.Engine ('H2O',)
INFO:sqlalchemy.engine.base.Engine:('H2O',)
2014-12-31 01:01:53,798 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,799 INFO sqlalchemy.engine.base.Engine (5,)
INFO:sqlalchemy.engine.base.Engine:(5,)
2014-12-31 01:01:53,803 INFO sqlalchemy.engine.base.Engine SELECT kinds.id AS kinds_id, kinds.name AS kinds_name
FROM kinds
WHERE kinds.id = ?
INFO:sqlalchemy.engine.base.Engine:SELECT kinds.id AS kinds_id, kinds.name AS kinds_name
FROM kinds
WHERE kinds.id = ?
2014-12-31 01:01:53,804 INFO sqlalchemy.engine.base.Engine (3,)
INFO:sqlalchemy.engine.base.Engine:(3,)
2014-12-31 01:01:53,807 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,808 INFO sqlalchemy.engine.base.Engine (9,)
INFO:sqlalchemy.engine.base.Engine:(9,)
2014-12-31 01:01:53,812 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,813 INFO sqlalchemy.engine.base.Engine (10,)
INFO:sqlalchemy.engine.base.Engine:(10,)
2014-12-31 01:01:53,817 INFO sqlalchemy.engine.base.Engine SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
INFO:sqlalchemy.engine.base.Engine:SELECT batch.id AS batch_id, batch.chemical_id AS batch_chemical_id, batch.component_id AS batch_component_id, batch.reaction_id AS batch_reaction_id, batch.coefficient AS batch_coefficient, components.category_id AS components_category_id, components.id AS components_id, components.name AS components_name, components.formula AS components_formula, components.molwt AS components_molwt, components.short_name AS components_short_name
FROM batch, components
WHERE batch.chemical_id = ? AND components.id = batch.component_id
2014-12-31 01:01:53,818 INFO sqlalchemy.engine.base.Engine (11,)
INFO:sqlalchemy.engine.base.Engine:(11,)
In [29]:
bc.print_A()
************ Composition Vector [C] ************
Formula | Moles | Mass [g]
--------------------------------------------------
sodium oxide | 8.0000| 495.8315
potassium oxide | 1.7000| 160.1332
aluminium oxide | 1.0000| 101.9613
silicone dioxide | 24.0000| 1442.0232
water | 410.0000| 7386.2320
TMACl | 1.7000| 186.3175
In [24]:
[(x.name, x.concentration) for x in bc.chemicals]
Out[24]:
[(u'sodium hydroxide', 0.98),
(u'potassium hydroxide', 0.85),
(u'aluminium isopropoxide', 0.98),
(u'fumed silica', 1.0),
(u'water', 1.0),
(u'tetramethylammonium chloride', 0.98)]
In [25]:
bc.print_batch_matrix()
********************************************************** Batch Matrix [B] **********************************************************
sodium oxide | potassium oxide | aluminium oxide | silicone dioxide | water | TMACl
------------------------------------------------------------------------------------------------------------------------
sodium hydroxide | 0.7593 | 0.0000 | 0.0000 | 0.0000 | 0.2407 | 0.0000
potassium hydroxide | 0.0000 | 0.7135 | 0.0000 | 0.0000 | 0.2865 | 0.0000
Al(iPrO)3 | 0.0000 | 0.0000 | 0.2496 | 0.0000 | -0.1323 | 0.0000
fumed silica | 0.0000 | 0.0000 | 0.0000 | 1.0000 | 0.0000 | 0.0000
water | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 1.0000 | 0.0000
TMACl | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 1.0000
In [30]:
[(x.name, x.mass) for x in bc.chemicals]
Out[30]:
[(u'sodium hydroxide', 653.01338775510214),
(u'potassium hydroxide', 224.42239999999998),
(u'aluminium isopropoxide', 416.82579591836736),
(u'fumed silica', 1442.0232000000001),
(u'water', 7218.8065322448983),
(u'tetramethylammonium chloride', 190.11984693877551)]
In [35]:
data = [['Compound']+[c.name for c in bc.components],
['Mole ratio']+[c.moles for c in bc.components],
['Weight [g]']+[c.mass for c in bc.components],
['Mol. wt. [g/mol]']+[c.molwt for x in bc.components]]
In [36]:
data
Out[36]:
[['Compound',
u'sodium oxide',
u'potassium oxide',
u'aluminium oxide',
u'silicone dioxide',
u'water',
u'tetramethylammonium chloride'],
['Mole ratio', 8.0, 1.7, 1.0, 24.0, 410.0, 1.7],
['Weight [g]',
495.83152,
160.1332,
101.96128,
1442.0232,
7386.232,
186.31745],
['Mol. wt. [g/mol]',
109.5985,
109.5985,
109.5985,
109.5985,
109.5985,
109.5985]]
In [ ]:
Content source: lmmentel/batchcalculator
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