adding more solvent viscosities

quantity_module/data/solvent-viscosity.xlsx

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:64b17f91b472ef9b99721bcc01c233e168e0e2eec883867c17539c5d6865052a
-size 16550
+oid sha256:3e7e6db2025e749d7cc282fcd5d8e2ae1f96b59d66329aef1555ee5a533ac0eb
+size 18595

quantity_module/quantity.py

@@ -55,7 +55,6 @@ def exp_post():
         iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
 
     if error > 0:
-        # TODO output more useful info
         return render_template('quantity_error.html', message=f'Uh-oh! Something went wrong. We were unable to match your chemical. Please return to the previous page and try a different identifier. <br><br>Error code: {error} <br>Error message: {ERROR_CODES[error]} ')
 
     #MW = SigFigs(MW, 6)
@@ -108,10 +107,9 @@ def exp_post():
     ## extent of swelling, V_swelled/V_unswelled
     Swelling_volfrac = Polymer_Density / (Solvent_Density * (1/Swelling_wtfrac-1) + Polymer_Density)
     Qv = 1+Swelling_volfrac/(1-Swelling_volfrac)
-    # TODO check that swelling is physically possible
+    # check that swelling is physically possible (swollen polymer volume is less than polymer+solvent volume)
     if Solvent_Volume < Polymer_Volume*(Qv-1):
         return render_template('quantity_error.html', message=f'Based on the information provided, the amount of swelling appears physically impossible. Please check the values you entered.')
-        #return render_template('quantity_error.html', message=f'Based on the swelling weight percent ({Swelling_percent}%), the polymer density ({Polymer_Density} g/cm<sup>3</sup>), and the solvent density ({Solvent_Density} g/cm<sup>3</sup>), the   polymer volume ({Polymer_Volume} cm<sup>3</sup>), ')
 
     if units == 'mg':
         mass_units = mass*1e3
@@ -119,7 +117,6 @@ def exp_post():
         mass_units = mass*1e6
 
     polymer = request.form['polymer']
-    pIndex = np.argmax(polymers == polymer)
 
     # QRF is implemented for 25-75 C
     if polymer == 'Other polymer':
@@ -145,6 +142,7 @@ def exp_post():
             M0_pred = get_M_dist(D_dist_swell, M_expt, Polymer_Volume, Surface_Area, Solvent_Volume, Extraction_Time*3600, K_expt=K_expt, Qv=Qv)
     else:
         ## use categories
+        pIndex = np.argmax(polymers == polymer)
         CHRIS_category = categories[pIndex]
         CHRIS_flag = None
         if CHRIS_category is None:

quantity_module/templates/quantity_index.html

@@ -130,8 +130,10 @@ please see the <a href="{{url_for('.static', filename='RST.html')}}"> RST inform
         <h4 class="modal-title">Polymer Matrix</h4>
       </div>
       <div class="modal-body">
-        <p><em>Matrix</em> - Please select your polymer matrix from the list.  If your polymer is
-        not listed below, please select &#34;Other polymer&#34;.  For polymer mixtures/blends, co-polymers, or composites (e.g. glass fiber reinforced matrices), the component or phase that is worst-case for exposure, i.e. the softest or least glassy (lowest T<sub>g</sub>) component can be selected if listed (which, in turn, assumes the entire system is composed of the worst-case component or phase). In these scenarios, a justification should be provided for the choice of worst-case component of the polymer system. </p>
+        <p><em>Matrix</em> - Please select your polymer matrix from the list.  If your polymer is not listed below, please select &#34;Other polymer&#34;.  
+        For polymer mixtures/blends, co-polymers, or composites (e.g. glass fiber reinforced matrices), the component or phase that is worst-case for exposure, 
+        i.e. the softest or least glassy (lowest T<sub>g</sub>) component can be selected if listed (which, in turn, assumes the entire system is composed of the worst-case component or phase). 
+        In these scenarios, a justification should be provided for the choice of worst-case component of the polymer system. </p>
         <p><em>Mass</em> - Enter the mass of the polymer matrix in grams.</p>
         <p><em>Density</em> - Enter the estimated density of the polymer matrix in grams per cubic centimeter. Note that a rough estimate (e.g. +/- 10%) is acceptable.</p>
         <p><em>Glass transition temperature</em> - Enter the T<sub>g</sub> of the polymer matrix in degrees Celsius. Note that the extraction temperature must be higher than T<sub>g</sub> to use this module. </p>
@@ -178,7 +180,7 @@ please see the <a href="{{url_for('.static', filename='RST.html')}}"> RST inform
         <p><em>Solvent</em> - Select the extraction solvent from the list.
         <p><em>Solvent volume</em> - Enter the volume of solvent used for extraction.
         <p><em>Swelling amount</em> - Enter the amount of swelling by the extraction solvent in weight percent (i.e., change in mass divided by initial mass times 100).
-        Adjust the measured weight percent to account for crystallinity, if any (i.e., divide the measured about by the amorphous fraction).
+        Adjust the measured weight percent to account for crystallinity, if any (i.e., divide the weight percent by the amorphous fraction).
         <p><em>Partition coefficient</em> - If known, enter the polymer/solvent partition coefficient of the extractable. 
         If not known, the default worst-case value of 10 can be used for typical device polymers, hydrophobic extractables, and semi- or non-polar extraction solvents.
       </div>
@@ -192,80 +194,7 @@ please see the <a href="{{url_for('.static', filename='RST.html')}}"> RST inform
 
 <p><button type="submit">Estimate total quantity</button></p>
 
-<!--
-  <h4> Exposure assessment <button type=button class="Info_btn" data-toggle="modal" data-target="#ExposureModal">&#9432;</button> </h4>
-  Cumulative exposure duration(s): 
-  <input type="checkbox" id="exposure1d" name="exposure1d" value="exposure1d" checked=True, disabled=True>
-  <label for="exposure1d">1 day</label>
-  <input type="checkbox" id="exposure30d" name="exposure30d" value="exposure30d" checked=True>
-  <label for="exposure30d">30 days</label>
-  <input type="checkbox" id="exposureuser" name="exposureuser" value="exposureuser" checked=True onclick="javascript:exposureuserCheck();">
-  <label for="exposureuser">Other duration (days)</label>
-  <span id="exposureuserspan" style="visibility:hidden">
-    &nbsp; <input name="exposureuserbox" id="exposureuserbox" step="any" min="0.001" max="36500" value="365" type="number" size=5 required><br><br>
-  </span>
-<div id="ExposureModal" class="modal fade" role="dialog">
-  <div class="modal-dialog">
-    <div class="modal-content">
-      <div class="modal-header">
-        <h4 class="modal-title">Exposure assessment</h4>
-      </div>
-      <div class="modal-body">
-        <p><em>Cumulative exposure duration(s)</em> Check the boxes for the exposure duration(s) to use for cumulative release estimates. 1-day exposure is always calculated.
-        If the "Other duration" box is checked, enter the desired exposure duration in days (e.g., the maximum use duration of the device). 
-        Note that this calculation assumes a single device is used for the entire duration. If multiple devices are used concurrently or sequentially (e.g., daily replacement), this should be accounted for during toxicological risk assessment.</p>
-      </div>
-      <div class="modal-footer">
-        <button type="button" class="btn btn-default" data-dismiss="modal">Close</button>
-      </div>
-    </div>
-  </div>
-</div>
--->
-
 </form>
 
-<!-- Javascript to reveal/hide polymer input box (show/hide Tg)
-
-<script type="text/javascript">
-function polymerCheck() {
-    if (document.getElementById('polymer').value == 'Other polymer') {
-        document.getElementById('otherpolymer').style.visibility = 'visible';
-    } else {
-        document.getElementById('otherpolymer').style.visibility = 'hidden';
-        document.getElementById('polytg').value = '';
-    }
-}
-$(window).on('pageshow', function() { polymerCheck(); });
-</script> -->
-
-<!-- Javascript to reveal/hide exposure duration input box (limited contact)
-
-<script type="text/javascript">
-function exposureCheck() {
-    if (document.getElementById('limited').checked) {
-        document.getElementById('limitedtime').style.visibility = 'visible';
-    } else {
-        document.getElementById('limitedtime').style.visibility = 'hidden';
-        document.getElementById('time').value = '24';
-    }
-}
-$(window).on('pageshow', function() { exposureCheck(); });
-</script> -->
-
-<!-- Javascript to reveal/hide cumulative exposure duration box
-
-<script type="text/javascript">
-function exposureuserCheck() {
-    if (document.getElementById('exposureuser').checked) {
-        document.getElementById('exposureuserspan').style.visibility = 'visible';
-    } else {
-        document.getElementById('exposureuserspan').style.visibility = 'hidden';
-        document.getElementById('exposureuserspan').value = '365';
-    }
-}
-$(window).on('pageshow', function() { exposureuserCheck(); });
-</script> -->
-
 </body>
 </html>