Files output major changes

- consolidated options in sidebar - option to merge by CIF labels if present - csv or fixed width option - precision control Partially addressed issue: CCP-NC#15
jkshenton · Mar 16, 2023 · 11d04d1 · 11d04d1
1 parent c1439e7
commit 11d04d1
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Showing 3 changed files with 397 additions and 91 deletions.
diff --git a/src/core/sidebars/MVSidebarFiles.js b/src/core/sidebars/MVSidebarFiles.js
@@ -20,14 +20,41 @@ import MVButton from '../../controls/MVButton';
 import MVCustomSelect, { MVCustomSelectOption } from '../../controls/MVCustomSelect';
 import MVIcon from '../../icons/MVIcon';
 import { GiSpinningTop } from 'react-icons/gi';
-
 import MVCheckBox from '../../controls/MVCheckBox';
+import MVRange from '../../controls/MVRange';
+import MVTooltip from '../../controls/MVTooltip';
+import { tooltip_files_merge, tooltip_files_precision} from './tooltip_messages';
 
 import { useFilesInterface } from '../store';
 import { saveContents } from '../../utils';
 
 const saveFile = (c, fn) => { saveContents(c, fn); }
 
+const mergeOption = (fileint) => {
+    if (fileint.hasCIFLabels) {
+        return (<MVCheckBox checked={fileint.mergeByLabel} onCheck={(v) => { fileint.mergeByLabel = v; }}>
+            Merge by label &nbsp;
+            <MVTooltip tooltipText={tooltip_files_merge} />
+            </MVCheckBox>);
+    } else {
+        // blank return
+        return (<></>);
+    }
+}
+const eulerOption = (fileint) => {
+    return (<MVCheckBox checked={fileint.includeEuler} onCheck={(v) => { fileint.includeEuler = v; }}>Include Euler angles</MVCheckBox>);
+}
+
+function selectFileFormat(fileint) {
+    return (<div className='.mv-sidebar-grid'>
+        <h3> File format:</h3>
+        <MVCustomSelect title={'File type'} zorder={3} selected={fileint.fileFormat} onSelect={(v) => { fileint.fileFormat = v; }}>
+            <MVCustomSelectOption value={'fixed'}>Fixed width</MVCustomSelectOption>
+            <MVCustomSelectOption value={'csv'}>CSV</MVCustomSelectOption>
+        </MVCustomSelect>
+    </div>);
+}
+
 function selectquadorder(fileint) {
     return (<div className='.mv-sidebar-grid'>
         <h4>Quadrupole order:</h4>
@@ -40,36 +67,108 @@ function selectquadorder(fileint) {
 
 }
 
+function setPrecision(fileint) {
+    return (<MVRange 
+        min={0} 
+        max={8} 
+        step={1} 
+        value={fileint.precision} 
+        tooltip={tooltip_files_precision}
+        onChange={(p) => { fileint.precision = p; }}>
+            Precision
+        </MVRange>
+        );
+}
+
 
+// eslint-disable-next-line
 function spinSysOptions(fileint) {
     return (<div className='.mv-sidebar-grid'>
-        <h3>Include:</h3>
-        <MVCheckBox checked={fileint.spinSysIncludeMS} onCheck={(v) => { fileint.spinSysIncludeMS = v; }}>MS tensors</MVCheckBox>
-        <MVCheckBox checked={fileint.spinSysIncludeEFG} onCheck={(v) => { fileint.spinSysIncludeEFG = v; }}>EFG tensors</MVCheckBox>
-        {/* <MVCheckBox checked={fileint.spinSysIncludeJ} onCheck={(v) => { fileint.spinSysIncludeJ = v; }}>J couplings</MVCheckBox> */}
-        <MVCheckBox checked={fileint.spinSysIncludeD} onCheck={(v) => { fileint.spinSysIncludeD = v; }}>Dipolar couplings</MVCheckBox>
+        <h3>Options:</h3>
+        <MVCheckBox checked={fileint.includeMS} onCheck={(v) => { fileint.includeMS = v; }}>MS tensors</MVCheckBox>
+        <MVCheckBox checked={fileint.includeEFG} onCheck={(v) => { fileint.includeEFG = v; }}>EFG tensors</MVCheckBox>
+        {/* <MVCheckBox checked={fileint.includeJ} onCheck={(v) => { fileint.includeJ = v; }}>J couplings</MVCheckBox> */}
+        <MVCheckBox checked={fileint.includeD} onCheck={(v) => { fileint.includeD = v; }}>Dipolar couplings</MVCheckBox>
         {/* if EFG is selected, show quadrupole selector */}
         {fileint.spinSysIncludeEFG ? selectquadorder(fileint) : null}
+        {mergeOption(fileint)}
+
+    </div>);
+}
 
+
+function msTableOptions(fileint) {
+    return (<div className='.mv-sidebar-grid'>
+        <h3>Options:</h3>
+        {/* <MVCheckBox checked={fileint.includeMS} onCheck={(v) => { fileint.includeMS = v; }}>MS tensors</MVCheckBox> */}
+        {eulerOption(fileint)}
+        {mergeOption(fileint)}
+        {setPrecision(fileint)}
+    </div>);
+
+}
+
+function efgTableOptions(fileint) {
+    return (<div className='.mv-sidebar-grid'>
+        <h3>Options:</h3>
+        {/* <MVCheckBox checked={fileint.includeEFG} onCheck={(v) => { fileint.includeEFG = v; }}>EFG tensors</MVCheckBox> */}
+        {eulerOption(fileint)}
+        {/* <MVCheckBox checked={fileint.includeQuadrupole} onCheck={(v) => { fileint.includeQuadrupole = v; }}>Quadrupole moments</MVCheckBox> */}
+        {mergeOption(fileint)}
+        {setPrecision(fileint)}
+    </div>);
+}
+
+// eslint-disable-next-line
+function dipTableOptions(fileint) {
+    return (<div className='.mv-sidebar-grid'>
+        <h3>Options:</h3>
+        {/* <MVCheckBox checked={fileint.includeD} onCheck={(v) => { fileint.includeD = v; }}>Dipolar couplings</MVCheckBox> */}
+        {eulerOption(fileint)}
+        {mergeOption(fileint)}
+        {setPrecision(fileint)}
     </div>);
 }
+// eslint-disable-next-line
+function iscTableOptions(fileint) {
+    return (<div className='.mv-sidebar-grid'>
+        <h3>Options:</h3>
+        {/* <MVCheckBox checked={fileint.includeJ} onCheck={(v) => { fileint.includeJ = v; }}>J couplings</MVCheckBox> */}
+        {eulerOption(fileint)}
+        {mergeOption(fileint)}
+        {setPrecision(fileint)}
+    </div>);
+}
+
 
 function MVSidebarFiles(props) {
 
     const fileint = useFilesInterface();
 
     return (<MagresViewSidebar title='Report files' show={props.show}>
         <div className='mv-sidebar-block'>
-            <h3>File type:</h3>
+            <p>
+                Export the chosen data for the currently selected atoms. If no atoms are selected, the whole system will be exported.
+            </p>
+            <p>
+                The isotopes are set in the Select and display tab.
+            </p>
+            <h3>Output:</h3>
             <MVCustomSelect selected={fileint.fileType} onSelect={(v) => { fileint.fileType = v; }}>
-                <MVCustomSelectOption value='ms' icon={<MVIcon icon='ms' color='var(--ms-color-3)' />}>MS table</MVCustomSelectOption>
-                <MVCustomSelectOption value='efg' icon={<MVIcon icon='efg' color='var(--efg-color-3)' />}>EFG table</MVCustomSelectOption>
-                <MVCustomSelectOption value='dip' icon={<MVIcon icon='dip' color='var(--dip-color-3)' />}>Dipolar coupling table</MVCustomSelectOption>
-                <MVCustomSelectOption value='isc' icon={<MVIcon icon='jcoup' color='var(--jcoup-color-3)' />}>J coupling table</MVCustomSelectOption>
-                <MVCustomSelectOption value='spinsys' icon={<GiSpinningTop style={{color: 'var(--spinsys-color-3)'}}/>}>SpinSys</MVCustomSelectOption>
+                <MVCustomSelectOption value='ms' icon={<MVIcon icon='ms' color='var(--ms-color-3)' />}>MS</MVCustomSelectOption>
+                <MVCustomSelectOption value='efg' icon={<MVIcon icon='efg' color='var(--efg-color-3)' />}>EFG</MVCustomSelectOption>
+                <MVCustomSelectOption value='dip' icon={<MVIcon icon='dip' color='var(--dip-color-3)' />}>Dipolar coupling</MVCustomSelectOption>
+                <MVCustomSelectOption value='isc' icon={<MVIcon icon='jcoup' color='var(--jcoup-color-3)' />}>J coupling</MVCustomSelectOption>
+                {/* <MVCustomSelectOption value='spinsys' icon={<GiSpinningTop style={{color: 'var(--spinsys-color-3)'}}/>}>SpinSys</MVCustomSelectOption> */}
             </MVCustomSelect>
             {/* check-boxes for what to include in spinsys output. Only show if fileint.fileType === 'spinsys' */}
-            {fileint.fileType === 'spinsys' ? spinSysOptions(fileint) : null}
+            {fileint.fileType === 'ms'  ? msTableOptions(fileint)  : null}
+            {fileint.fileType === 'efg' ? efgTableOptions(fileint) : null}
+            {fileint.fileType === 'dip' ? dipTableOptions(fileint) : null}
+            {fileint.fileType === 'isc' ? iscTableOptions(fileint) : null}
+            {/* {fileint.fileType === 'spinsys' ? spinSysOptions(fileint) : null} */}
+            {/* file type options */}
+            {selectFileFormat(fileint)}
             <MVButton onClick={() => { saveFile(fileint.generateFile(), fileint.fileName); }} disabled={!fileint.fileValid}>Save file</MVButton>
         </div>
     </MagresViewSidebar>);

diff --git a/src/core/sidebars/tooltip_messages.js b/src/core/sidebars/tooltip_messages.js
@@ -90,7 +90,31 @@ export const tooltip_plots_shifts = <div>
 
 export const tooltip_plots_elements = <div>
     <p>
-        Choose which speicies to plot from the set of <i> currently selected </i> elements. <br />
+        Choose which species to plot from the set of <i> currently selected </i> elements. <br />
         To change the selection, use the <b>Select and display</b> tab. <br />
     </p>
 </div>
+
+
+// --- Report files sidebar ---
+export const tooltip_files_merge = <div>
+    <p>
+        If checked, sites with the same crystallographic label will 
+        be merged into one entry in the output file. 
+    </p>
+    {/* <p>
+        If no crystallographic labels were present in the loaded file, 
+        then they will have been generated automatically based on the site index, 
+        so this option won't do anything.
+    </p> */}
+    <p>
+        The multiplicity of each label is given in the output file.
+        Note: This checks for multiplicity within the current selection only. 
+    </p>
+</div>
+
+export const tooltip_files_precision = <div>
+    <p>
+        The number of decimal places to use in the output file.
+    </p>
+</div>