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| 'use strict';
Object.defineProperty(exports, "__esModule", {
value: true
});
var _createClass = function () { function defineProperties(target, props) { for (var i = 0; i < props.length; i++) { var descriptor = props[i]; descriptor.enumerable = descriptor.enumerable || false; descriptor.configurable = true; Eif ("value" in descriptor) descriptor.writable = true; Object.defineProperty(target, descriptor.key, descriptor); } } return function (Constructor, protoProps, staticProps) { Eif (protoProps) defineProperties(Constructor.prototype, protoProps); Iif (staticProps) defineProperties(Constructor, staticProps); return Constructor; }; }();
var _react = require('react');
var _react2 = _interopRequireDefault(_react);
var _propTypes = require('prop-types');
var _propTypes2 = _interopRequireDefault(_propTypes);
var _candela = require('candela');
var _candela2 = _interopRequireDefault(_candela);
var _network = require('../../../../../network');
var _network2 = _interopRequireDefault(_network);
var _LoadingPanel = require('../../../../../panels/LoadingPanel');
var _LoadingPanel2 = _interopRequireDefault(_LoadingPanel);
function _interopRequireDefault(obj) { return obj && obj.__esModule ? obj : { default: obj }; }
function _classCallCheck(instance, Constructor) { if (!(instance instanceof Constructor)) { throw new TypeError("Cannot call a class as a function"); } }
function _possibleConstructorReturn(self, call) { if (!self) { throw new ReferenceError("this hasn't been initialised - super() hasn't been called"); } return call && (typeof call === "object" || typeof call === "function") ? call : self; }
function _inherits(subClass, superClass) { Iif (typeof superClass !== "function" && superClass !== null) { throw new TypeError("Super expression must either be null or a function, not " + typeof superClass); } subClass.prototype = Object.create(superClass && superClass.prototype, { constructor: { value: subClass, enumerable: false, writable: true, configurable: true } }); Eif (superClass) Object.setPrototypeOf ? Object.setPrototypeOf(subClass, superClass) : subClass.__proto__ = superClass; }
function _toConsumableArray(arr) { if (Array.isArray(arr)) { for (var i = 0, arr2 = Array(arr.length); i < arr.length; i++) { arr2[i] = arr[i]; } return arr2; } else { return Array.from(arr); } }
var auToEv = 27.2116;
var evToKcal = 23.06;
var auToKcal = auToEv * evToKcal;
var x = 'Reaction Coordinate';
var y = 'Energy (kcal/mol)';
// ----------------------------------------------------------------------------
function extractEnergies(energyData) {
var energies = [];
energyData.split('\n').forEach(function (line) {
var trimmedLine = line.trim();
if (!trimmedLine.startsWith('#') && trimmedLine.length > 0) {
var parts = trimmedLine.split(/\s+/);
var point = {};
point[x] = Number.parseFloat(parts[0].trim());
point[y] = Number.parseFloat(parts[1].trim());
energies.push(point);
}
});
var minimumEnergy = Math.min.apply(Math, _toConsumableArray(energies.map(function (point) {
return Number.parseFloat(point[y]);
})));
// Convert energies to kcal and make positive
energies = energies.map(function (point) {
point[y] = (point[y] + Math.abs(minimumEnergy)) * auToKcal;
return point;
});
return energies;
}
// ----------------------------------------------------------------------------
var VisualizationView = function (_React$Component) {
_inherits(VisualizationView, _React$Component);
function VisualizationView(props) {
_classCallCheck(this, VisualizationView);
var _this = _possibleConstructorReturn(this, (VisualizationView.__proto__ || Object.getPrototypeOf(VisualizationView)).call(this, props));
_this.state = { energies: [] };
// Look up and fetch neb.neb_final_epath
_network2.default.listItems({
folderId: props.simulation.metadata.outputFolder._id,
name: 'neb.neb_final_epath'
}).then(function (resp) {
return _network2.default.listFiles(resp.data[0]._id);
})
// Finally download the file
.then(function (resp) {
return _network2.default.downloadFile(resp.data[0]._id);
}).then(function (resp) {
_this.setState({
energies: extractEnergies(resp.data)
});
}).catch(function (error) {
console.error('Unable to neb.neb_final_epath.');
// throw error;
});
return _this;
}
_createClass(VisualizationView, [{
key: 'componentDidUpdate',
value: function componentDidUpdate() {
if (this.container) {
// Add indexes to values, to use when a point is clicked on
var energies = this.state.energies.map(function (energy, index) {
energy.index = index;
return energy;
});
this.chart = new _candela2.default.components.LineChart(this.container, {
data: energies,
x: x,
y: [y],
width: this.container.getClientRects()[0].width - 20 || 600,
height: this.container.getClientRects()[0].height - 20 || 400,
showPoints: true
});
this.chart.on('click', function (d, item) {
// Place holder
});
this.chart.render();
}
}
}, {
key: 'render',
value: function render() {
var _this2 = this;
if (this.state.energies.length === 0) {
return _react2.default.createElement(_LoadingPanel2.default, null);
}
return _react2.default.createElement('div', {
style: { width: '100%', height: '100%', padding: 10 },
ref: function ref(c) {
_this2.container = c;
}
});
}
}]);
return VisualizationView;
}(_react2.default.Component);
exports.default = VisualizationView;
VisualizationView.propTypes = {
simulation: _propTypes2.default.object.isRequired
};
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