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<!DOCTYPE html>
<html lang="zh-CN">
<head>
<meta charset="UTF-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<title>RefineUI — PyXplore · WPEM（中文版）</title>
<link rel="preconnect" href="https://fonts.googleapis.com">
<link href="https://fonts.googleapis.com/css2?family=Inter:ital,wght@0,300;0,400;0,500;0,600;0,700;0,800&family=JetBrains+Mono:wght@400;500;600&display=swap" rel="stylesheet">
<style>
:root{
--bg-base:#070c18;--bg-surface:#0d1526;--bg-card:#111b2e;--bg-card2:#152036;
--bg-input:#0c172a;--bg-input-focus:#0f1d36;
--border:#1a3050;--border-mid:#234266;--border-focus:#0ea5e9;
--accent:#06b6d4;--accent2:#3b82f6;--accent3:#8b5cf6;
--green:#10b981;--amber:#f59e0b;--red:#ef4444;
--txt:#e8f0fe;--txt2:#94a3b8;--txt3:#4b6080;
--code-bg:#060d18;
--grad1:linear-gradient(135deg,#06b6d4,#3b82f6);
--grad2:linear-gradient(135deg,#8b5cf6,#06b6d4);
--glow:0 0 60px rgba(6,182,212,0.12);
--r:12px;--rs:8px;--rx:18px;
--ease:cubic-bezier(.4,0,.2,1);
}
*,*::before,*::after{box-sizing:border-box;margin:0;padding:0}
html{scroll-behavior:smooth;font-size:15px}
body{font-family:'Inter',sans-serif;background:var(--bg-base);color:var(--txt);min-height:100vh;line-height:1.65;overflow-x:hidden}
body::before{content:'';position:fixed;inset:0;background:radial-gradient(ellipse 90% 60% at 15% -10%,rgba(6,182,212,.07) 0%,transparent 55%),radial-gradient(ellipse 70% 50% at 85% 110%,rgba(59,130,246,.05) 0%,transparent 55%);pointer-events:none;z-index:0}
/* ─── HEADER ─────────────────────────────────────────────────── */
.hdr{position:sticky;top:0;z-index:200;background:rgba(7,12,24,.92);backdrop-filter:blur(24px);border-bottom:1px solid var(--border)}
.hdr-in{max-width:1360px;margin:0 auto;height:62px;display:flex;align-items:center;gap:1.2rem;padding:0 1.8rem}
.brand{display:flex;align-items:center;gap:.7rem;text-decoration:none}
.brand-icon{width:34px;height:34px;background:var(--grad1);border-radius:9px;display:grid;place-items:center;font-weight:800;font-size:.95rem;color:#fff;letter-spacing:-.5px;box-shadow:0 4px 20px rgba(6,182,212,.35)}
.brand-name{font-size:1.08rem;font-weight:700;color:var(--txt);letter-spacing:-.3px}
.brand-name em{font-style:normal;color:var(--accent)}
.badge{font-size:.65rem;font-weight:700;padding:2px 9px;border-radius:999px;background:rgba(6,182,212,.1);border:1px solid rgba(6,182,212,.28);color:var(--accent);letter-spacing:.07em;text-transform:uppercase}
.sp{flex:1}
.hdr-link{font-size:.8rem;color:var(--txt2);text-decoration:none;display:flex;align-items:center;gap:.4rem;padding:5px 11px;border-radius:var(--rs);transition:all .18s var(--ease)}
.hdr-link:hover{color:var(--accent);background:rgba(6,182,212,.09)}
.hdr-link svg{width:14px;height:14px;stroke:currentColor;fill:none;stroke-width:2}
/* ─── LAYOUT ─────────────────────────────────────────────────── */
.wrap{max-width:1360px;margin:0 auto;padding:2rem 1.8rem 4rem;position:relative;z-index:1}
/* ─── HERO SECTION ───────────────────────────────────────────── */
.hero{text-align:center;padding:2.2rem 0 1.8rem;margin-bottom:2rem}
.hero-title{font-size:2.2rem;font-weight:800;letter-spacing:-.5px;line-height:1.2;margin-bottom:.6rem}
.hero-title .hi{background:var(--grad1);-webkit-background-clip:text;-webkit-text-fill-color:transparent;background-clip:text}
.hero-sub{color:var(--txt2);font-size:.92rem;max-width:560px;margin:0 auto 1.2rem}
.hero-chips{display:flex;gap:.6rem;justify-content:center;flex-wrap:wrap}
.chip{font-size:.72rem;font-weight:500;padding:4px 12px;border-radius:999px;border:1px solid var(--border-mid);color:var(--txt2);background:rgba(13,21,38,.6)}
.chip.c1{border-color:rgba(6,182,212,.35);color:var(--accent);background:rgba(6,182,212,.07)}
.chip.c2{border-color:rgba(59,130,246,.35);color:var(--accent2);background:rgba(59,130,246,.07)}
.chip.c3{border-color:rgba(139,92,246,.35);color:var(--accent3);background:rgba(139,92,246,.07)}
/* ─── TABS ───────────────────────────────────────────────────── */
.tabs{display:flex;gap:.5rem;background:var(--bg-surface);border:1px solid var(--border);border-radius:var(--rx);padding:.4rem;margin-bottom:2rem}
.tab{flex:1;display:flex;align-items:center;justify-content:center;gap:.55rem;padding:.65rem 1.2rem;border-radius:calc(var(--rx) - 4px);border:none;background:transparent;color:var(--txt2);font-family:inherit;font-size:.88rem;font-weight:500;cursor:pointer;transition:all .2s var(--ease);position:relative}
.tab svg{width:17px;height:17px;stroke:currentColor;fill:none;stroke-width:1.8;flex-shrink:0}
.tab.active{background:var(--bg-card2);color:var(--txt);box-shadow:0 2px 12px rgba(0,0,0,.4)}
.tab.active.t1{color:var(--accent)}
.tab.active.t2{color:var(--accent2)}
/* ─── STEP FLOW ──────────────────────────────────────────────── */
.steps{display:grid;grid-template-columns:repeat(auto-fit,minmax(260px,1fr));gap:1rem;margin-bottom:2rem}
.step{display:flex;align-items:flex-start;gap:.85rem;background:var(--bg-card);border:1px solid var(--border);border-radius:var(--r);padding:1.1rem 1.25rem;transition:border-color .2s}
.step:hover{border-color:var(--border-mid)}
.step-num{width:28px;height:28px;border-radius:50%;display:grid;place-items:center;font-size:.75rem;font-weight:700;flex-shrink:0;margin-top:.1rem}
.s1 .step-num{background:rgba(6,182,212,.15);color:var(--accent)}
.s2 .step-num{background:rgba(59,130,246,.15);color:var(--accent2)}
.step-title{font-size:.83rem;font-weight:600;margin-bottom:.2rem}
.step-desc{font-size:.76rem;color:var(--txt2);line-height:1.5}
/* ─── PANEL / CARD ───────────────────────────────────────────── */
.panel{background:var(--bg-card);border:1px solid var(--border);border-radius:var(--r);overflow:hidden;margin-bottom:1.5rem;transition:border-color .2s}
.panel:hover{border-color:var(--border-mid)}
.panel-hdr{display:flex;align-items:center;gap:.7rem;padding:1rem 1.4rem;border-bottom:1px solid var(--border);cursor:pointer;user-select:none}
.panel-hdr svg{width:16px;height:16px;stroke:currentColor;fill:none;stroke-width:2;flex-shrink:0}
.panel-hdr .ph-icon{width:30px;height:30px;border-radius:7px;display:grid;place-items:center;flex-shrink:0}
.ic-teal{background:rgba(6,182,212,.12);color:var(--accent)}
.ic-blue{background:rgba(59,130,246,.12);color:var(--accent2)}
.ic-purple{background:rgba(139,92,246,.12);color:var(--accent3)}
.ic-green{background:rgba(16,185,129,.12);color:var(--green)}
.ic-amber{background:rgba(245,158,11,.12);color:var(--amber)}
.panel-title{font-size:.92rem;font-weight:600;flex:1}
.panel-subtitle{font-size:.75rem;color:var(--txt2);margin-top:.05rem}
.panel-chevron{width:16px;height:16px;stroke:var(--txt3);fill:none;stroke-width:2;transition:transform .22s var(--ease)}
.panel.open .panel-chevron{transform:rotate(180deg)}
.panel-body{display:none;padding:1.4rem}
.panel.open .panel-body{display:block}
/* ─── FILE UPLOAD ZONE ───────────────────────────────────────── */
.upload-zone{border:2px dashed var(--border-mid);border-radius:var(--r);padding:1.8rem 1.4rem;text-align:center;transition:all .2s var(--ease);cursor:pointer;background:rgba(13,21,38,.4);position:relative}
.upload-zone:hover,.upload-zone.drag{border-color:var(--accent);background:rgba(6,182,212,.04)}
.upload-zone input[type=file]{position:absolute;inset:0;opacity:0;cursor:pointer;width:100%;height:100%}
.upload-icon{width:38px;height:38px;margin:0 auto .8rem;display:grid;place-items:center;background:rgba(6,182,212,.1);border-radius:10px;color:var(--accent)}
.upload-icon svg{width:20px;height:20px;stroke:currentColor;fill:none;stroke-width:1.8}
.upload-title{font-size:.9rem;font-weight:600;margin-bottom:.25rem}
.upload-hint{font-size:.76rem;color:var(--txt2)}
.upload-types{display:flex;gap:.4rem;justify-content:center;margin-top:.7rem;flex-wrap:wrap}
.upload-type{font-size:.68rem;padding:2px 8px;border-radius:4px;background:var(--bg-input);border:1px solid var(--border);color:var(--txt2);font-family:'JetBrains Mono',monospace}
.file-status{margin-top:1rem;display:none}
.file-status.show{display:block}
.file-ok{display:flex;align-items:center;gap:.5rem;background:rgba(16,185,129,.08);border:1px solid rgba(16,185,129,.25);border-radius:var(--rs);padding:.6rem .9rem;font-size:.8rem;color:var(--green)}
.file-err{display:flex;align-items:flex-start;gap:.5rem;background:rgba(239,68,68,.08);border:1px solid rgba(239,68,68,.25);border-radius:var(--rs);padding:.6rem .9rem;font-size:.8rem;color:var(--red)}
.file-ok svg,.file-err svg{width:15px;height:15px;stroke:currentColor;fill:none;stroke-width:2.2;flex-shrink:0;margin-top:.05rem}
/* ─── DATA PREVIEW ───────────────────────────────────────────── */
.data-preview{margin-top:1rem;display:none;border-radius:var(--rs);overflow:hidden;border:1px solid var(--border)}
.data-preview.show{display:block}
.preview-hdr{background:var(--bg-input);padding:.5rem 1rem;font-size:.74rem;font-weight:600;color:var(--txt2);display:flex;justify-content:space-between;align-items:center}
.preview-table{width:100%;border-collapse:collapse;font-size:.78rem;font-family:'JetBrains Mono',monospace}
.preview-table th{background:var(--bg-input);padding:.4rem .8rem;color:var(--txt2);font-weight:500;text-align:left;border-bottom:1px solid var(--border)}
.preview-table td{padding:.35rem .8rem;border-bottom:1px solid rgba(26,48,80,.4);color:var(--txt)}
.preview-table tr:last-child td{border-bottom:none}
/* ─── PARAM GRID ─────────────────────────────────────────────── */
.param-grid{display:grid;grid-template-columns:repeat(auto-fill,minmax(280px,1fr));gap:1.1rem;margin-top:1rem}
.param-item{background:var(--bg-input);border:1px solid var(--border);border-radius:var(--r);padding:1rem 1.1rem;transition:border-color .18s}
.param-item:focus-within{border-color:var(--border-focus)}
.param-top{display:flex;align-items:flex-start;justify-content:space-between;margin-bottom:.6rem;gap:.5rem}
.param-name{font-size:.82rem;font-weight:600;font-family:'JetBrains Mono',monospace;color:var(--accent)}
.param-badge{font-size:.64rem;padding:2px 7px;border-radius:999px;font-weight:600;font-family:inherit;white-space:nowrap}
.pb-req{background:rgba(239,68,68,.12);border:1px solid rgba(239,68,68,.25);color:var(--red)}
.pb-opt{background:rgba(16,185,129,.12);border:1px solid rgba(16,185,129,.25);color:var(--green)}
.pb-adv{background:rgba(245,158,11,.12);border:1px solid rgba(245,158,11,.25);color:var(--amber)}
.param-label{font-size:.78rem;font-weight:500;color:var(--txt);margin-bottom:.1rem}
.param-desc{font-size:.73rem;color:var(--txt2);line-height:1.5;margin-bottom:.7rem}
.param-range{font-size:.7rem;color:var(--txt3);margin-top:.3rem;font-family:'JetBrains Mono',monospace}
label.param-label-outer{display:block;font-size:.78rem;font-weight:500;color:var(--txt);margin-bottom:.4rem}
/* ─── INPUTS ─────────────────────────────────────────────────── */
input[type=number],input[type=text],select{width:100%;background:var(--bg-card);border:1px solid var(--border);color:var(--txt);border-radius:var(--rs);padding:.55rem .8rem;font-size:.83rem;font-family:inherit;transition:border-color .18s,background .18s;outline:none;-moz-appearance:textfield}
input[type=number]::-webkit-outer-spin-button,input[type=number]::-webkit-inner-spin-button{-webkit-appearance:none;margin:0}
input:focus,select:focus{border-color:var(--border-focus);background:var(--bg-input-focus)}
select{cursor:pointer}
.input-row{display:grid;grid-template-columns:1fr 1fr;gap:.6rem}
.input-with-unit{position:relative;display:flex}
.input-with-unit input{border-radius:var(--rs) 0 0 var(--rs);flex:1}
.unit{background:var(--bg-surface);border:1px solid var(--border);border-left:none;border-radius:0 var(--rs) var(--rs) 0;padding:.55rem .7rem;font-size:.77rem;color:var(--txt3);white-space:nowrap;display:flex;align-items:center}
.wavelength-preset{display:flex;gap:.5rem;flex-wrap:wrap;margin-bottom:.6rem}
.wl-btn{font-size:.72rem;padding:4px 10px;border-radius:6px;border:1px solid var(--border-mid);background:transparent;color:var(--txt2);cursor:pointer;font-family:inherit;transition:all .15s}
.wl-btn:hover{border-color:var(--accent);color:var(--accent);background:rgba(6,182,212,.07)}
.wl-btn.active{border-color:var(--accent);color:var(--accent);background:rgba(6,182,212,.12)}
/* ─── BUTTONS ────────────────────────────────────────────────── */
.btn{display:inline-flex;align-items:center;justify-content:center;gap:.5rem;padding:.7rem 1.6rem;border-radius:var(--r);border:none;font-family:inherit;font-size:.88rem;font-weight:600;cursor:pointer;transition:all .2s var(--ease);white-space:nowrap}
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.btn-ghost:hover{border-color:var(--border-mid);color:var(--txt)}
.btn-sm{padding:.45rem 1rem;font-size:.79rem}
.btn-icon{padding:.5rem;border-radius:var(--rs)}
.btn-success{background:rgba(16,185,129,.15);color:var(--green);border:1px solid rgba(16,185,129,.3)}
.btn-success:hover{background:rgba(16,185,129,.22)}
.action-bar{display:flex;align-items:center;gap:.8rem;flex-wrap:wrap;padding-top:1.2rem;border-top:1px solid var(--border)}
.action-hint{font-size:.75rem;color:var(--txt2);flex:1}
/* ─── CODE OUTPUT ────────────────────────────────────────────── */
.code-section{margin-top:1.5rem;display:none}
.code-section.show{display:block}
.code-hdr{display:flex;align-items:center;gap:.6rem;padding:.65rem 1rem;background:rgba(6,12,24,.8);border:1px solid var(--border);border-bottom:none;border-radius:var(--r) var(--r) 0 0}
.code-lang{font-size:.72rem;font-weight:600;padding:2px 8px;border-radius:4px;background:rgba(59,130,246,.15);color:var(--accent2);font-family:'JetBrains Mono',monospace}
.code-title{font-size:.79rem;color:var(--txt2);flex:1}
.copy-btn{display:flex;align-items:center;gap:.4rem;font-size:.76rem;padding:4px 10px;border-radius:6px;border:1px solid var(--border-mid);background:transparent;color:var(--txt2);cursor:pointer;font-family:inherit;transition:all .15s}
.copy-btn:hover{border-color:var(--accent);color:var(--accent)}
.copy-btn.copied{border-color:var(--green);color:var(--green)}
.copy-btn svg{width:13px;height:13px;stroke:currentColor;fill:none;stroke-width:2}
.code-box{background:var(--code-bg);border:1px solid var(--border);border-top:none;border-radius:0 0 var(--r) var(--r);padding:1.2rem 1.4rem;overflow-x:auto;max-height:500px;overflow-y:auto}
.code-box pre{font-family:'JetBrains Mono',monospace;font-size:.8rem;line-height:1.7;white-space:pre;color:#c9d1d9}
/* Syntax colors */
.kw{color:#ff7b72}.fn{color:#d2a8ff}.st{color:#a5d6ff}
.cm{color:#8b949e;font-style:italic}.nb{color:#79c0ff}
.nm{color:#ffa657}.op{color:#ff7b72}
/* ─── LATTICE CONSTANTS ──────────────────────────────────────── */
.latt-grid{display:grid;grid-template-columns:repeat(3,1fr);gap:.7rem}
.latt-item{}
.latt-label{font-size:.74rem;font-weight:600;color:var(--txt2);margin-bottom:.3rem;display:flex;align-items:center;gap:.3rem}
.latt-label em{font-style:normal;color:var(--txt3);font-size:.68rem}
.crystal-select{margin-bottom:1rem}
.crystal-hint{font-size:.74rem;color:var(--txt3);margin-top:.5rem;padding:.5rem .8rem;background:rgba(245,158,11,.06);border-left:2px solid var(--amber);border-radius:0 var(--rs) var(--rs) 0}
/* ─── SECTION DIVIDER ────────────────────────────────────────── */
.sec-label{font-size:.72rem;font-weight:700;letter-spacing:.1em;text-transform:uppercase;color:var(--txt3);margin:1.5rem 0 .8rem;display:flex;align-items:center;gap:.7rem}
.sec-label::after{content:'';flex:1;height:1px;background:var(--border)}
.sec-label.c-teal{color:var(--accent)}
.sec-label.c-blue{color:var(--accent2)}
.sec-label.c-purple{color:var(--accent3)}
/* ─── INFO BOX ───────────────────────────────────────────────── */
.info-box{padding:.75rem 1rem;border-radius:var(--rs);font-size:.77rem;line-height:1.55;margin-bottom:1rem}
.ib-teal{background:rgba(6,182,212,.07);border:1px solid rgba(6,182,212,.2);color:#a7f3f9}
.ib-blue{background:rgba(59,130,246,.07);border:1px solid rgba(59,130,246,.2);color:#bfdbfe}
.ib-amber{background:rgba(245,158,11,.07);border:1px solid rgba(245,158,11,.2);color:#fde68a}
.ib-green{background:rgba(16,185,129,.07);border:1px solid rgba(16,185,129,.2);color:#a7f3d0}
.info-box strong{font-weight:600;display:block;margin-bottom:.2rem}
/* ─── PROGRESS INDICATOR ─────────────────────────────────────── */
.prog-bar-wrap{height:3px;background:var(--border);border-radius:2px;overflow:hidden;margin-bottom:1.5rem}
.prog-bar{height:100%;background:var(--grad1);border-radius:2px;transition:width .4s var(--ease);width:0%}
/* ─── RESPONSIVE ─────────────────────────────────────────────── */
@media(max-width:700px){
.latt-grid{grid-template-columns:repeat(2,1fr)}
.param-grid{grid-template-columns:1fr}
.hero-title{font-size:1.6rem}
.tabs{flex-direction:column}
.steps{grid-template-columns:1fr}
}
/* ─── TOOLTIP ────────────────────────────────────────────────── */
.tooltip-wrap{position:relative;display:inline-flex}
.tooltip-wrap .tt{position:absolute;bottom:calc(100% + 8px);left:50%;transform:translateX(-50%);background:#1a2942;border:1px solid var(--border-mid);border-radius:8px;padding:.5rem .75rem;font-size:.72rem;color:var(--txt);white-space:nowrap;opacity:0;pointer-events:none;transition:opacity .15s;z-index:99;max-width:220px;white-space:normal;text-align:center}
.tooltip-wrap:hover .tt{opacity:1}
/* ─── SCROLLBAR ──────────────────────────────────────────────── */
::-webkit-scrollbar{width:6px;height:6px}
::-webkit-scrollbar-track{background:var(--bg-card)}
::-webkit-scrollbar-thumb{background:var(--border-mid);border-radius:3px}
::-webkit-scrollbar-thumb:hover{background:#2d5080}
</style>
</head>
<body>
<!-- ═══ HEADER ════════════════════════════════════════════════════ -->
<header class="hdr">
<div class="hdr-in">
<a class="brand" href="#">
<div class="brand-icon">Px</div>
<span class="brand-name"><em>Py</em>Xplore</span>
</a>
<span class="badge">RefineUI</span>
<div class="sp"></div>
<a class="hdr-link" href="https://github.com/Bin-Cao/PyWPEM" target="_blank">
<svg viewBox="0 0 24 24"><path d="M9 19c-5 1.5-5-2.5-7-3m14 6v-3.87a3.37 3.37 0 00-.94-2.61c3.14-.35 6.44-1.54 6.44-7A5.44 5.44 0 0020 4.77 5.07 5.07 0 0019.91 1S18.73.65 16 2.48a13.38 13.38 0 00-7 0C6.27.65 5.09 1 5.09 1A5.07 5.07 0 005 4.77a5.44 5.44 0 00-1.5 3.78c0 5.42 3.3 6.61 6.44 7A3.37 3.37 0 009 18.13V22"/></svg>
PyWPEM 源码
</a>
<a class="hdr-link" href="https://xqueryer.caobin.asia/" target="_blank">
<svg viewBox="0 0 24 24"><circle cx="11" cy="11" r="8"/><path d="m21 21-4.35-4.35"/></svg>
物相鉴定
</a>
</div>
</header>
<!-- ═══ MAIN ══════════════════════════════════════════════════════ -->
<div class="wrap">
<!-- HERO -->
<div class="hero">
<h1 class="hero-title"><span class="hi">RefineUI</span> · PyXplore 工具包</h1>
<p class="hero-sub">全谱期望最大化算法（WPEM）—— 专业的 XRD 数据背底扣除与晶格常数精修可视化界面。</p>
<div class="hero-chips">
<span class="chip c1">WPEM 引擎</span>
<span class="chip c2">Cu Kα / Mo Kα / Co Kα</span>
<span class="chip c3">AI 驱动精修</span>
<span class="chip">本地运行 · 无需服务器</span>
</div>
</div>
<!-- TABS -->
<div class="tabs">
<button class="tab t1 active" onclick="switchTab('bac')">
<svg viewBox="0 0 24 24"><polyline points="22 12 18 12 15 21 9 3 6 12 2 12"/></svg>
背底处理
</button>
<button class="tab t2" onclick="switchTab('ref')">
<svg viewBox="0 0 24 24"><circle cx="12" cy="12" r="3"/><path d="M19.07 4.93a10 10 0 010 14.14M4.93 4.93a10 10 0 000 14.14"/><path d="M15.54 8.46a5 5 0 010 7.07M8.46 8.46a5 5 0 000 7.07"/></svg>
晶格精修 (XRD 拟合)
</button>
</div>
<!-- ══════════════════════════════════════════════════════════════
TAB 1 : BACKGROUND PROCESSING
══════════════════════════════════════════════════════════════ -->
<div id="tab-bac">
<!-- Workflow steps -->
<div class="steps">
<div class="step s1">
<div class="step-num">1</div>
<div><div class="step-title">上传 XRD 数据</div><div class="step-desc">CSV 文件须包含两列：第 1 列为 2θ 角度（°），第 2 列为强度值，无需表头行。</div></div>
</div>
<div class="step s1">
<div class="step-num">2</div>
<div><div class="step-title">配置参数</div><div class="step-desc">调整背底拟合参数，将鼠标悬停在各输入框上可查看详细说明。</div></div>
</div>
<div class="step s1">
<div class="step-num">3</div>
<div><div class="step-title">生成并运行脚本</div><div class="step-desc">复制生成的 Python 脚本并运行，将输出 <code style="font-family:monospace;font-size:.85em">bac.csv</code> 和 <code style="font-family:monospace;font-size:.85em">no_bac_intensity.csv</code>。</div></div>
</div>
</div>
<!-- File Upload Panel -->
<div class="panel open" id="panelBacUpload">
<div class="panel-hdr" onclick="togglePanel('panelBacUpload')">
<div class="ph-icon ic-teal"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><path d="M21 15v4a2 2 0 01-2 2H5a2 2 0 01-2-2v-4"/><polyline points="17 8 12 3 7 8"/><line x1="12" y1="3" x2="12" y2="15"/></svg></div>
<div><div class="panel-title">第 1 步 — 上传衍射数据</div><div class="panel-subtitle">intensity.csv · 2 列 · 无表头</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="info-box ib-teal">
<strong>📋 文件格式要求</strong>
CSV 文件必须包含<strong>恰好 2 列</strong>：第 1 列 = 2θ 角度（度，范围 0–180），第 2 列 = 强度（非负值）。无表头行，分隔符为逗号或空格，典型数据量为 1,000–10,000 行。
</div>
<div class="upload-zone" id="dropBac" ondragover="handleDrag(event,'dropBac')" ondragleave="handleDragLeave(event,'dropBac')" ondrop="handleDrop(event,'bac')">
<input type="file" accept=".csv,.txt,.dat" id="fileBac" onchange="handleFileSelect('bac')">
<div class="upload-icon"><svg viewBox="0 0 24 24"><path d="M21 15v4a2 2 0 01-2 2H5a2 2 0 01-2-2v-4"/><polyline points="17 8 12 3 7 8"/><line x1="12" y1="3" x2="12" y2="15"/></svg></div>
<div class="upload-title">拖拽或点击上传</div>
<div class="upload-hint">intensity.csv — XRD 原始数据文件</div>
<div class="upload-types"><span class="upload-type">.csv</span><span class="upload-type">.txt</span><span class="upload-type">.dat</span></div>
</div>
<div class="file-status" id="statusBac"></div>
<div class="data-preview" id="previewBac">
<div class="preview-hdr"><span>数据预览（前 6 行）</span><span id="previewBacInfo" style="color:var(--accent);font-family:'JetBrains Mono',monospace;font-size:.72rem"></span></div>
<table class="preview-table"><thead><tr><th>#</th><th>2θ (°)</th><th>强度</th></tr></thead><tbody id="previewBacBody"></tbody></table>
</div>
</div>
</div>
<!-- Parameters Panel -->
<div class="panel open" id="panelBacParams">
<div class="panel-hdr" onclick="togglePanel('panelBacParams')">
<div class="ph-icon ic-purple"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><circle cx="12" cy="12" r="3"/><path d="M19.07 4.93a10 10 0 010 14.14M4.93 4.93a10 10 0 000 14.14"/></svg></div>
<div><div class="panel-title">第 2 步 — BackgroundFit 参数设置</div><div class="panel-subtitle">WPEM.BackgroundFit( intensity_csv, lowAngleRange, poly_n, bac_split, bac_num )</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="param-grid">
<!-- lowAngleRange -->
<div class="param-item">
<div class="param-top"><span class="param-name">lowAngleRange</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">低角截止值（2θ °）</div>
<div class="param-desc">背底拟合所包含的最小 2θ 角度（度）。低于此阈值的数据将被排除，以抑制衍射仪中常见的空气散射和仪器低角假峰。若在零角附近观察到陡峭的上升背底，请适当增大该值。</div>
<div class="input-with-unit"><input type="number" id="b_lowAngle" value="17" min="0" max="90" step="0.5"><span class="unit">°</span></div>
<div class="param-range">范围：0 – 90° · 典型值：5 – 25°</div>
</div>
<!-- poly_n -->
<div class="param-item">
<div class="param-top"><span class="param-name">poly_n</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">多项式阶数</div>
<div class="param-desc">用于拟合背底曲线的多项式阶数。阶数越高，拟合曲线越能跟随复杂的曲率变化（如非晶驼峰），但同时会增大过拟合和虚假振荡的风险。纯晶体样品建议使用 5–10，非晶含量较高的样品建议使用 10–15。</div>
<input type="number" id="b_polyN" value="13" min="1" max="30" step="1">
<div class="param-range">范围：1 – 30 · 典型值：8 – 15</div>
</div>
<!-- bac_split -->
<div class="param-item">
<div class="param-top"><span class="param-name">bac_split</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">背底锚点分段数</div>
<div class="param-desc">用于定义分段背底基线的均匀间隔锚点区域数量。值越大，对背底形状的局部控制越精细，适用于角度范围内背底变化显著的情况。分段过多可能导致过度分割。</div>
<input type="number" id="b_bacSplit" value="16" min="2" max="100" step="1">
<div class="param-range">范围：2 – 100 · 典型值：8 – 30</div>
</div>
<!-- bac_num -->
<div class="param-item">
<div class="param-top"><span class="param-name">bac_num</span><span class="param-badge pb-opt">可选</span></div>
<div class="param-label">蒙特卡罗优化步数</div>
<div class="param-desc">用于拟合背底多项式的随机优化迭代次数。步数越多，收敛质量越好，但计算时间线性增加。快速探索性拟合可使用 100–200；发表级高精度结果建议使用 500–1000+。</div>
<input type="number" id="b_bacNum" value="300" min="50" max="5000" step="50">
<div class="param-range">范围：50 – 5000 · 典型值：200 – 600</div>
</div>
</div><!-- /param-grid -->
<div class="action-bar">
<span class="action-hint">参数已填写 · 点击生成 Python 脚本</span>
<button class="btn btn-secondary btn-sm" onclick="resetBacParams()">
<svg viewBox="0 0 24 24"><path d="M3 12a9 9 0 109-9M3 3v4h4"/></svg> 恢复默认值
</button>
<button class="btn btn-primary" onclick="generateBacCode()">
<svg viewBox="0 0 24 24"><polyline points="16 18 22 12 16 6"/><polyline points="8 6 2 12 8 18"/></svg>
生成 Python 代码
</button>
</div>
</div>
</div>
<!-- Code Output -->
<div class="code-section" id="codeBac">
<div class="code-hdr">
<span class="code-lang">Python</span>
<span class="code-title">BackgroundFit 脚本 — 在项目目录中直接运行</span>
<button class="copy-btn" onclick="copyCode('codeBacPre',this)">
<svg viewBox="0 0 24 24"><rect x="9" y="9" width="13" height="13" rx="2"/><path d="M5 15H4a2 2 0 01-2-2V4a2 2 0 012-2h9a2 2 0 012 2v1"/></svg>
复制
</button>
</div>
<div class="code-box"><pre id="codeBacPre"></pre></div>
<div style="margin-top:.8rem" class="info-box ib-green">
<strong>📁 输出文件</strong>
运行此脚本后，将创建 <code style="font-family:monospace">ConvertedDocuments/</code> 文件夹。请将 <code style="font-family:monospace">bac.csv</code> 和 <code style="font-family:monospace">no_bac_intensity.csv</code> 复制到工作目录 —— 精修步骤中需要用到这两个文件。
</div>
</div>
</div><!-- /tab-bac -->
<!-- ══════════════════════════════════════════════════════════════
TAB 2 : XRD REFINEMENT
══════════════════════════════════════════════════════════════ -->
<div id="tab-ref" style="display:none">
<div class="steps">
<div class="step s2"><div class="step-num">1</div><div><div class="step-title">上传所需文件</div><div class="step-desc">上传 intensity.csv、bac.csv、no_bac_intensity.csv（来自背底处理步骤）以及参考结构的 .cif 文件。</div></div></div>
<div class="step s2"><div class="step-num">2</div><div><div class="step-title">CIF 预处理</div><div class="step-desc">设置 2θ 范围和波长，CIFpreprocess 将生成峰位文件（xxxHKL.csv，需重命名为 peak0.csv）。</div></div></div>
<div class="step s2"><div class="step-num">3</div><div><div class="step-title">晶格常数与精修</div><div class="step-desc">输入初始晶格参数并配置 XRDfit 选项，WPEM 将迭代优化晶体结构。</div></div></div>
</div>
<!-- Files Upload Panel -->
<div class="panel open" id="panelRefFiles">
<div class="panel-hdr" onclick="togglePanel('panelRefFiles')">
<div class="ph-icon ic-blue"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><path d="M21 15v4a2 2 0 01-2 2H5a2 2 0 01-2-2v-4"/><polyline points="17 8 12 3 7 8"/><line x1="12" y1="3" x2="12" y2="15"/></svg></div>
<div><div class="panel-title">第 1 步 — 上传数据文件</div><div class="panel-subtitle">intensity.csv · bac.csv · no_bac_intensity.csv · 参考 .cif 文件</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="info-box ib-blue">
<strong>📂 精修需要四个文件</strong>
文件 1–3 来自背底处理步骤。文件 4（.cif）是目标物相的参考晶体结构文件。若物相未知，请先使用 <a href="https://xqueryer.caobin.asia/" target="_blank" style="color:var(--accent)">XQueryer</a> 物相鉴定工具。
</div>
<div style="display:grid;grid-template-columns:1fr 1fr;gap:1rem">
<!-- intensity.csv -->
<div>
<label class="param-label-outer">① intensity.csv <span style="color:var(--txt3);font-size:.72rem">（XRD 原始数据）</span></label>
<div class="upload-zone" id="dropRI" ondragover="handleDrag(event,'dropRI')" ondragleave="handleDragLeave(event,'dropRI')" ondrop="handleDrop(event,'ri')">
<input type="file" accept=".csv,.txt" id="fileRI" onchange="handleFileSelect('ri')">
<div class="upload-icon" style="width:28px;height:28px;margin-bottom:.4rem"><svg viewBox="0 0 24 24" width="14" height="14" stroke="currentColor" fill="none" stroke-width="2"><path d="M14 2H6a2 2 0 00-2 2v16a2 2 0 002 2h12a2 2 0 002-2V8z"/><polyline points="14 2 14 8 20 8"/></svg></div>
<div class="upload-title" style="font-size:.78rem">intensity.csv</div>
<div class="upload-hint" style="font-size:.7rem">原始 2θ–强度数据</div>
</div>
<div class="file-status" id="statusRI"></div>
</div>
<!-- bac.csv -->
<div>
<label class="param-label-outer">② bac.csv <span style="color:var(--txt3);font-size:.72rem">（背底数据）</span></label>
<div class="upload-zone" id="dropBacF" ondragover="handleDrag(event,'dropBacF')" ondragleave="handleDragLeave(event,'dropBacF')" ondrop="handleDrop(event,'bacf')">
<input type="file" accept=".csv,.txt" id="fileBacF" onchange="handleFileSelect('bacf')">
<div class="upload-icon" style="width:28px;height:28px;margin-bottom:.4rem"><svg viewBox="0 0 24 24" width="14" height="14" stroke="currentColor" fill="none" stroke-width="2"><path d="M14 2H6a2 2 0 00-2 2v16a2 2 0 002 2h12a2 2 0 002-2V8z"/><polyline points="14 2 14 8 20 8"/></svg></div>
<div class="upload-title" style="font-size:.78rem">bac.csv</div>
<div class="upload-hint" style="font-size:.7rem">来自 ConvertedDocuments/</div>
</div>
<div class="file-status" id="statusBacF"></div>
</div>
<!-- no_bac_intensity.csv -->
<div>
<label class="param-label-outer">③ no_bac_intensity.csv <span style="color:var(--txt3);font-size:.72rem">（扣除背底后的数据）</span></label>
<div class="upload-zone" id="dropNB" ondragover="handleDrag(event,'dropNB')" ondragleave="handleDragLeave(event,'dropNB')" ondrop="handleDrop(event,'nb')">
<input type="file" accept=".csv,.txt" id="fileNB" onchange="handleFileSelect('nb')">
<div class="upload-icon" style="width:28px;height:28px;margin-bottom:.4rem"><svg viewBox="0 0 24 24" width="14" height="14" stroke="currentColor" fill="none" stroke-width="2"><path d="M14 2H6a2 2 0 00-2 2v16a2 2 0 002 2h12a2 2 0 002-2V8z"/><polyline points="14 2 14 8 20 8"/></svg></div>
<div class="upload-title" style="font-size:.78rem">no_bac_intensity.csv</div>
<div class="upload-hint" style="font-size:.7rem">来自 ConvertedDocuments/</div>
</div>
<div class="file-status" id="statusNB"></div>
</div>
<!-- .cif file -->
<div>
<label class="param-label-outer">④ 参考 .cif 文件 <span style="color:var(--txt3);font-size:.72rem">（晶体结构文件）</span></label>
<div class="upload-zone" id="dropCIF" ondragover="handleDrag(event,'dropCIF')" ondragleave="handleDragLeave(event,'dropCIF')" ondrop="handleDrop(event,'cif')">
<input type="file" accept=".cif" id="fileCIF" onchange="handleFileSelect('cif')">
<div class="upload-icon" style="width:28px;height:28px;margin-bottom:.4rem;background:rgba(139,92,246,.12);color:var(--accent3)"><svg viewBox="0 0 24 24" width="14" height="14" stroke="currentColor" fill="none" stroke-width="2"><path d="M21 16V8a2 2 0 00-1-1.73l-7-4a2 2 0 00-2 0l-7 4A2 2 0 003 8v8a2 2 0 001 1.73l7 4a2 2 0 002 0l7-4A2 2 0 0021 16z"/></svg></div>
<div class="upload-title" style="font-size:.78rem">Structure.cif</div>
<div class="upload-hint" style="font-size:.7rem">例如 Mn2O3.cif · 来自 ICSD/COD</div>
</div>
<div class="file-status" id="statusCIF"></div>
</div>
</div><!-- /grid -->
</div>
</div><!-- /panel -->
<!-- CIF + Wavelength Panel -->
<div class="panel open" id="panelCIF">
<div class="panel-hdr" onclick="togglePanel('panelCIF')">
<div class="ph-icon ic-purple"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><path d="M21 16V8a2 2 0 00-1-1.73l-7-4a2 2 0 00-2 0l-7 4A2 2 0 003 8v8a2 2 0 001 1.73l7 4a2 2 0 002 0l7-4A2 2 0 0021 16z"/></svg></div>
<div><div class="panel-title">第 2 步 — CIF 预处理与波长设置</div><div class="panel-subtitle">WPEM.CIFpreprocess( filepath, two_theta_range ) & X 射线源波长</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="sec-label c-purple">CIF 预处理参数</div>
<div class="param-grid">
<!-- CIF filepath -->
<div class="param-item">
<div class="param-top"><span class="param-name">filepath</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">CIF 文件名</div>
<div class="param-desc">参考晶体结构文件的文件名（CIF 格式），必须与 Python 脚本位于同一工作目录下。可从 ICSD、COD 或 Materials Project 等晶体学数据库获取。示例：<code style="font-size:.85em;font-family:monospace">Mn2O3.cif</code></div>
<input type="text" id="r_cifName" placeholder="例如 Mn2O3.cif" value="Mn2O3.cif">
</div>
<!-- two_theta_range min -->
<div class="param-item">
<div class="param-top"><span class="param-name">two_theta_range</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">2θ 角度范围（最小值, 最大值）</div>
<div class="param-desc">用于从 CIF 文件生成理论峰位列表（HKL 文件）的角度窗口（单位：度）。此范围应与实测数据范围一致或略宽。超出此窗口的衍射峰将被排除在拟合之外。</div>
<div class="input-row">
<div class="input-with-unit"><input type="number" id="r_ttMin" value="15" min="0" max="175" step="1"><span class="unit">° 最小</span></div>
<div class="input-with-unit"><input type="number" id="r_ttMax" value="75" min="5" max="180" step="1"><span class="unit">° 最大</span></div>
</div>
<div class="param-range">典型值：(10, 80) · 须与实测范围匹配</div>
</div>
</div>
<div class="sec-label c-blue" style="margin-top:1.6rem">X 射线源波长</div>
<div class="info-box ib-blue">
<strong>⚡ 选择 X 射线源或手动输入自定义波长</strong>
波长列表 [λ₁, λ₂] 分别指定 X 射线源的主（Kα₁）和次（Kα₂）发射线波长，单位为埃（Å）。对于同步辐射单色光源，可将两个值均设为单色波长（即 λ₂ = λ₁）。
</div>
<div class="wavelength-preset">
<button class="wl-btn active" onclick="setWavelength(1.540593,1.544414,this)">Cu Kα (1.5406 / 1.5444 Å)</button>
<button class="wl-btn" onclick="setWavelength(0.709300,0.713590,this)">Mo Kα (0.7093 / 0.7136 Å)</button>
<button class="wl-btn" onclick="setWavelength(1.788965,1.792850,this)">Co Kα (1.7890 / 1.7929 Å)</button>
<button class="wl-btn" onclick="setWavelength(2.289760,2.293606,this)">Cr Kα (2.2898 / 2.2936 Å)</button>
<button class="wl-btn" onclick="setWavelength(1.937355,1.941330,this)">Fe Kα (1.9374 / 1.9413 Å)</button>
<button class="wl-btn" onclick="setWavelength(1.03,1.03,this)">Synchrotron (1.03 Å)</button>
</div>
<div class="param-grid" style="grid-template-columns:1fr 1fr">
<div class="param-item">
<div class="param-top"><span class="param-name">wavelength[0]</span><span class="param-badge pb-req">λ₁ Kα₁</span></div>
<div class="param-label">主波长 (Kα₁)</div>
<div class="param-desc">X 射线源的主发射波长，单位为埃（Å）。Kα₁ 是波长较短的主要成分，贡献了衍射信号的大部分强度。</div>
<div class="input-with-unit"><input type="number" id="r_wl1" value="1.540593" min="0.1" max="5" step="0.000001"><span class="unit">Å</span></div>
</div>
<div class="param-item">
<div class="param-top"><span class="param-name">wavelength[1]</span><span class="param-badge pb-opt">λ₂ Kα₂</span></div>
<div class="param-label">次波长 (Kα₂)</div>
<div class="param-desc">次发射波长，单位为埃（Å）。Kα₂ 波长略长，强度约为 Kα₁ 的 50%，在高角度处会引起峰分裂。对于同步辐射单色光源，应将其设为与 λ₁ 相同的值。</div>
<div class="input-with-unit"><input type="number" id="r_wl2" value="1.544414" min="0.1" max="5" step="0.000001"><span class="unit">Å</span></div>
</div>
</div>
</div>
</div><!-- /CIF panel -->
<!-- Lattice Constants Panel -->
<div class="panel open" id="panelLatt">
<div class="panel-hdr" onclick="togglePanel('panelLatt')">
<div class="ph-icon ic-amber"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><path d="M21 16V8a2 2 0 00-1-1.73l-7-4a2 2 0 00-2 0l-7 4A2 2 0 003 8v8a2 2 0 001 1.73l7 4a2 2 0 002 0l7-4A2 2 0 0021 16z"/><polyline points="3.27 6.96 12 12.01 20.73 6.96"/><line x1="12" y1="22.08" x2="12" y2="12"/></svg></div>
<div><div class="panel-title">第 3 步 — 初始晶格常数</div><div class="panel-subtitle">Lattice_constants = [a, b, c, α, β, γ] — WPEM 精修的初始猜测值</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="crystal-select">
<label class="param-label-outer">晶系约束 <span style="color:var(--txt3);font-size:.72rem">（自动锁定等价角度）</span></label>
<select id="r_crystSys" onchange="applyCrystalConstraint()">
<option value="triclinic">三斜晶系 — a≠b≠c, α≠β≠γ≠90°</option>
<option value="monoclinic">单斜晶系 — a≠b≠c, α=γ=90°, β≠90°</option>
<option value="orthorhombic">正交晶系 — a≠b≠c, α=β=γ=90°</option>
<option value="tetragonal">四方晶系 — a=b≠c, α=β=γ=90°</option>
<option value="rhombohedral">菱方晶系 — a=b=c, α=β=γ≠90°</option>
<option value="hexagonal">六方晶系 — a=b≠c, α=β=90°, γ=120°</option>
<option value="cubic" selected>立方晶系 — a=b=c, α=β=γ=90°</option>
</select>
<div class="crystal-hint">💡 选择晶系后，对称等价的晶格参数将自动关联锁定。下方初始值可从 CIFpreprocess 输出读取，也可手动输入。</div>
</div>
<div class="latt-grid">
<div class="latt-item"><div class="latt-label">a <em>(Å)</em></div><div class="input-with-unit"><input type="number" id="la" value="9.41" min="0.1" step="0.001"><span class="unit">Å</span></div></div>
<div class="latt-item"><div class="latt-label">b <em>(Å)</em></div><div class="input-with-unit"><input type="number" id="lb" value="9.41" min="0.1" step="0.001"><span class="unit">Å</span></div></div>
<div class="latt-item"><div class="latt-label">c <em>(Å)</em></div><div class="input-with-unit"><input type="number" id="lc" value="9.41" min="0.1" step="0.001"><span class="unit">Å</span></div></div>
<div class="latt-item"><div class="latt-label">α <em>(°)</em></div><div class="input-with-unit"><input type="number" id="lalpha" value="90" min="1" max="179" step="0.01"><span class="unit">°</span></div></div>
<div class="latt-item"><div class="latt-label">β <em>(°)</em></div><div class="input-with-unit"><input type="number" id="lbeta" value="90" min="1" max="179" step="0.01"><span class="unit">°</span></div></div>
<div class="latt-item"><div class="latt-label">γ <em>(°)</em></div><div class="input-with-unit"><input type="number" id="lgamma" value="90" min="1" max="179" step="0.01"><span class="unit">°</span></div></div>
</div>
</div>
</div><!-- /Lattice panel -->
<!-- XRDfit Parameters Panel -->
<div class="panel open" id="panelXRDfit">
<div class="panel-hdr" onclick="togglePanel('panelXRDfit')">
<div class="ph-icon ic-teal"><svg viewBox="0 0 24 24" width="15" height="15" stroke="currentColor" fill="none" stroke-width="2"><polyline points="22 12 18 12 15 21 9 3 6 12 2 12"/></svg></div>
<div><div class="panel-title">第 4 步 — XRDfit 精修参数</div><div class="panel-subtitle">WPEM.XRDfit( wavelength, var, Lattice_constants, no_bac_file, original_file, bac_file, … )</div></div>
<svg class="panel-chevron" viewBox="0 0 24 24"><polyline points="6 9 12 15 18 9"/></svg>
</div>
<div class="panel-body">
<div class="sec-label c-teal">拟合范围与角度窗口</div>
<div class="param-grid">
<!-- low_bound -->
<div class="param-item">
<div class="param-top"><span class="param-name">low_bound</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">2θ 拟合下限（°）</div>
<div class="param-desc">XRD 谱型拟合窗口的最小 2θ 角度（单位：度）。低于此角度的峰将被排除在残差最小化之外。建议设置为略高于背底处理中所用 <code style="font-family:monospace;font-size:.85em">lowAngleRange</code> 的值，以避免背底伪峰进入拟合。</div>
<div class="input-with-unit"><input type="number" id="r_lowBound" value="20" min="0" max="170" step="1"><span class="unit">°</span></div>
<div class="param-range">典型值：15 – 30° · 须大于 lowAngleRange</div>
</div>
<!-- up_bound -->
<div class="param-item">
<div class="param-top"><span class="param-name">up_bound</span><span class="param-badge pb-req">必填</span></div>
<div class="param-label">2θ 拟合上限（°）</div>
<div class="param-desc">拟合窗口的最大 2θ 角度（单位：度），应与实测数据的角度上限一致或略低。更高角度能为晶格参数（d 间距）提供更多约束，但在实验室衍射仪中也会放大噪声。</div>
<div class="input-with-unit"><input type="number" id="r_upBound" value="70" min="10" max="179" step="1"><span class="unit">°</span></div>
<div class="param-range">典型值：60 – 120° · 须小于 two_theta_range 最大值</div>
</div>
</div>
<div class="sec-label c-teal" style="margin-top:1.4rem">WPEM 优化参数</div>
<div class="param-grid">
<!-- subset_number -->
<div class="param-item">
<div class="param-top"><span class="param-name">subset_number</span><span class="param-badge pb-opt">可选</span></div>
<div class="param-label">WPEM 子集数量</div>
<div class="param-desc">期望最大化（EM）算法每次迭代中随机采样的子谱数量，相当于机器学习中的"mini-batch 大小"。值越大，参数更新的统计鲁棒性越高，但每次迭代所需内存和时间也随之增加。</div>
<input type="number" id="r_subsetN" value="11" min="1" max="200" step="1">
<div class="param-range">范围：1 – 200 · 典型值：5 – 20</div>
</div>
<!-- iter_max -->
<div class="param-item">
<div class="param-top"><span class="param-name">iter_max</span><span class="param-badge pb-opt">可选</span></div>
<div class="param-label">最大 EM 迭代次数</div>
<div class="param-desc">外层 EM（期望最大化）循环的最大次数。每次迭代更新晶格常数和峰形参数。若提前达到收敛，WPEM 将自动停止。对于复杂多相体系或严重畸变结构，可适当增大此值。</div>
<input type="number" id="r_iterMax" value="5" min="1" max="500" step="1">
<div class="param-range">范围：1 – 500 · 典型值：5 – 30</div>
</div>
<!-- bta -->
<div class="param-item">
<div class="param-top"><span class="param-name">bta</span><span class="param-badge pb-opt">可选</span></div>
<div class="param-label">EM 收敛速率 (β)</div>
<div class="param-desc">控制 EM 参数更新的学习率，类似于优化中的动量参数。值越接近 1.0，收敛越慢但越稳定；值越接近 0.5，收敛越快但可能振荡。对于噪声较大的数据，建议使用较高的 β（0.85–0.95）。</div>
<input type="number" id="r_bta" value="0.85" min="0.1" max="1.0" step="0.01">
<div class="param-range">范围：0.1 – 1.0 · 典型值：0.75 – 0.95</div>
</div>
<!-- asy_C -->
<div class="param-item">
<div class="param-top"><span class="param-name">asy_C</span><span class="param-badge pb-adv">高级</span></div>
<div class="param-label">峰形不对称系数</div>
<div class="param-desc">用于修正衍射仪光束轴向发散引起的峰形不对称性的系数。对于对称 Voigt 峰（大多数情况），设为 0 即可。正值模拟低角度不对称性（峰向低 2θ 方向拉伸），适用于高分辨率或高计数率测量。</div>
<input type="number" id="r_asyC" value="0" min="-5" max="5" step="0.1">
<div class="param-range">范围：−5 到 5 · 默认值：0（对称）</div>
</div>
<!-- InitializationEpoch -->
<div class="param-item">
<div class="param-top"><span class="param-name">InitializationEpoch</span><span class="param-badge pb-adv">高级</span></div>
<div class="param-label">预训练初始化轮次</div>
<div class="param-desc">在 EM 精修开始前，用于初始化 WPEM 内部峰形模型的神经网络预训练轮次数。设为 0 时使用 WPEM 内置默认 Voigt 初始化。对于复杂峰形或默认初始化失败的情况，可增大此值（如 100–500）。</div>
<input type="number" id="r_initEpoch" value="0" min="0" max="5000" step="10">
<div class="param-range">范围：0 – 5000 · 默认值：0</div>
</div>
<!-- subset_number note -->
<div class="param-item" style="border-color:rgba(59,130,246,.2);background:rgba(59,130,246,.04)">
<div class="param-top"><span class="param-name" style="color:var(--txt2)">输出文件</span></div>
<div class="param-label" style="color:var(--txt2)">精修结果保存位置</div>
<div class="param-desc">精修完成后，结果保存在 <code style="font-family:monospace">WPEMFittingResults/</code> 文件夹中：
<br>• <code style="font-family:monospace">CrystalSystem0_WPEMout.csv</code> — 分解后的峰强度
<br>• 精修后的晶格常数输出至控制台（含 Rp、Rwp、Rsquare 等指标）
<br>• 拟合图像以 PNG 格式保存</div>
</div>
</div>
<div class="action-bar">
<span class="action-hint">确认以上所有参数 · 点击生成完整 Python 脚本</span>
<button class="btn btn-secondary btn-sm" onclick="resetRefParams()">
<svg viewBox="0 0 24 24"><path d="M3 12a9 9 0 109-9M3 3v4h4"/></svg> 恢复默认值
</button>
<button class="btn btn-primary" onclick="generateRefCode()">
<svg viewBox="0 0 24 24"><polyline points="16 18 22 12 16 6"/><polyline points="8 6 2 12 8 18"/></svg>
生成完整 Python 脚本
</button>
</div>
</div>
</div><!-- /XRDfit panel -->
<!-- Refinement Code Output -->
<div class="code-section" id="codeRef">
<div class="code-hdr">
<span class="code-lang">Python</span>
<span class="code-title">完整 XRD 精修脚本 — CIFpreprocess + XRDfit</span>
<button class="copy-btn" onclick="copyCode('codeRefPre',this)">
<svg viewBox="0 0 24 24"><rect x="9" y="9" width="13" height="13" rx="2"/><path d="M5 15H4a2 2 0 01-2-2V4a2 2 0 012-2h9a2 2 0 012 2v1"/></svg>
复制
</button>
</div>
<div class="code-box"><pre id="codeRefPre"></pre></div>
<div style="margin-top:.8rem" class="info-box ib-amber">
<strong>⚠️ 运行前注意</strong>
请确保所有四个文件均与脚本位于同一目录下。运行 CIFpreprocess 后，脚本将自动把 <code style="font-family:monospace">output_xrd/xxxHKL.csv</code> 复制并重命名为 <code style="font-family:monospace">peak0.csv</code>。完整脚本将按顺序执行上述两个步骤。
</div>
</div>
</div><!-- /tab-ref -->
</div><!-- /wrap -->
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const fileData={};
function handleFileSelect(key){
const idMap={bac:'fileBac',ri:'fileRI',bacf:'fileBacF',nb:'fileNB',cif:'fileCIF'};
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function validateCIF(file,el,key){
if(!file.name.toLowerCase().endsWith('.cif')){
el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>文件类型无效</strong> — 请上传 .cif 格式的晶体结构文件（Crystallographic Information File）</div></div>`;
return;
}
const reader=new FileReader();
reader.onload=function(e){
const txt=e.target.result;
const hasCIF=txt.includes('_cell_length_a')||txt.includes('data_')||txt.includes('_atom_site');
if(!hasCIF){
el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>CIF 格式无法识别</strong> — 文件中未检测到标准 CIF 关键字，可能不是有效的 CIF 文件，请检查文件来源。</div></div>`;
return;
}
// try to extract cell param
const match=txt.match(/_cell_length_a\s+([\d.]+)/);
let extra='';
if(match) extra=` · a = ${parseFloat(match[1]).toFixed(4)} Å`;
// update CIF name field
document.getElementById('r_cifName').value=file.name;
fileData[key]=true;
el.innerHTML=`<div class="file-ok">${svgOk()}<div><strong>${file.name}</strong> 验证通过 — 已检测到 CIF 结构文件${extra}。大小：${(file.size/1024).toFixed(1)} KB</div></div>`;
};
reader.readAsText(file);
}
function validateCSV(file,el,key){
// Extension check
const ext=file.name.split('.').pop().toLowerCase();
if(!['csv','txt','dat'].includes(ext)){
el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>不支持的文件类型（.${ext}）</strong> — 请上传包含 2θ 和强度列的 .csv、.txt 或 .dat 文件。</div></div>`;
return;
}
if(file.size>50*1024*1024){
el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>文件过大（${(file.size/1024/1024).toFixed(1)} MB）</strong> — 最大支持文件大小为 50 MB。</div></div>`;
return;
}
const reader=new FileReader();
reader.onload=function(e){
const lines=e.target.result.split('\n').filter(l=>l.trim());
if(lines.length<5){el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>数据行数过少（${lines.length} 行）</strong> — 至少需要 5 个数据点。</div></div>`;return;}
// detect delimiter
const sample=lines[0].trim();
const delim=sample.includes(',')?',':(/\t/.test(sample)?'\t':' ');
const errors=[];let cols0=null;
const previewRows=[];
let thetaMin=Infinity,thetaMax=-Infinity,intMin=Infinity,intMax=-Infinity;
for(let i=0;i<Math.min(lines.length,500);i++){
const parts=lines[i].trim().split(delim).map(p=>p.trim()).filter(p=>p!=='');
if(i===0){cols0=parts.length;}
if(parts.length<2){errors.push(`第 ${i+1} 行：列数少于 2 列（检测到 ${parts.length} 列）`);if(errors.length>3)break;continue;}
if(parts.length!==cols0)errors.push(`第 ${i+1} 行：列数不一致`);
const th=parseFloat(parts[0]),it=parseFloat(parts[1]);
if(isNaN(th))errors.push(`第 ${i+1} 行：2θ 值 "${parts[0]}" 不是有效数字`);
if(isNaN(it))errors.push(`第 ${i+1} 行：强度值 "${parts[1]}" 不是有效数字`);
if(!isNaN(th)&&!isNaN(it)){
if(th<thetaMin)thetaMin=th;if(th>thetaMax)thetaMax=th;
if(it<intMin)intMin=it;if(it>intMax)intMax=it;
if(i<6)previewRows.push([i+1,th.toFixed(4),it.toFixed(2)]);
}
if(errors.length>5)break;
}
if(errors.length){
el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>发现验证错误：</strong><ul style="margin:.3rem 0 0 1rem">${errors.slice(0,5).map(e=>`<li>${e}</li>`).join('')}${errors.length>5?`<li>… 以及另外 ${errors.length-5} 个错误</li>`:''}</ul></div></div>`;
return;
}
if(thetaMin<0||thetaMax>180){errors.push(`2θ 范围 [${thetaMin.toFixed(2)}, ${thetaMax.toFixed(2)}°] 超出物理范围 [0°, 180°]`);}
if(intMin<0){errors.push(`检测到负强度值（最小值：${intMin.toFixed(2)}）— 请检查数据符号`);}
if(errors.length){el.innerHTML=`<div class="file-err">${svgErr()}<div><strong>数据质量警告：</strong><ul style="margin:.3rem 0 0 1rem">${errors.map(e=>`<li>${e}</li>`).join('')}</ul></div></div>`;return;}
fileData[key]={rows:lines.length,thetaMin,thetaMax,intMin,intMax};
el.innerHTML=`<div class="file-ok">${svgOk()}<div><strong>${file.name}</strong> · ${lines.length} 行 · 2θ: ${thetaMin.toFixed(2)}°–${thetaMax.toFixed(2)}° · 强度: ${intMin.toFixed(0)}–${intMax.toFixed(0)}</div></div>`;
if(key==='bac'){showPreview(previewRows,thetaMin,thetaMax,lines.length);}
};
reader.readAsText(file);
}
function showPreview(rows,tMin,tMax,total){
const el=document.getElementById('previewBac');
const tbody=document.getElementById('previewBacBody');
document.getElementById('previewBacInfo').textContent=`共 ${total} 行 · 2θ ${tMin.toFixed(2)}°–${tMax.toFixed(2)}°`;
tbody.innerHTML=rows.map(r=>`<tr><td>${r[0]}</td><td>${r[1]}</td><td>${r[2]}</td></tr>`).join('');
el.classList.add('show');
}
</script>
<script>
/* ─────────────────────────────────────────────────────
WAVELENGTH PRESETS
───────────────────────────────────────────────────── */
function setWavelength(l1,l2,btn){
document.getElementById('r_wl1').value=l1;
document.getElementById('r_wl2').value=l2;
document.querySelectorAll('.wl-btn').forEach(b=>b.classList.remove('active'));
btn.classList.add('active');
}
/* ─────────────────────────────────────────────────────
CRYSTAL SYSTEM CONSTRAINTS
───────────────────────────────────────────────────── */
function applyCrystalConstraint(){
const sys=document.getElementById('r_crystSys').value;
const a=document.getElementById('la'),b=document.getElementById('lb'),c=document.getElementById('lc');
const alpha=document.getElementById('lalpha'),beta=document.getElementById('lbeta'),gamma=document.getElementById('lgamma');
// Reset disabled
[a,b,c,alpha,beta,gamma].forEach(el=>{el.disabled=false;el.style.opacity='1';});
const lock=(el,val)=>{el.value=val;el.disabled=true;el.style.opacity='.5';};
const sync=(src,tgt)=>{tgt.value=src.value;tgt.disabled=true;tgt.style.opacity='.5';};
if(sys==='cubic'){sync(a,b);sync(a,c);lock(alpha,90);lock(beta,90);lock(gamma,90);}
else if(sys==='tetragonal'){sync(a,b);lock(alpha,90);lock(beta,90);lock(gamma,90);}
else if(sys==='orthorhombic'){lock(alpha,90);lock(beta,90);lock(gamma,90);}
else if(sys==='hexagonal'){sync(a,b);lock(alpha,90);lock(beta,90);lock(gamma,120);}
else if(sys==='rhombohedral'){sync(a,b);sync(a,c);}
else if(sys==='monoclinic'){lock(alpha,90);lock(gamma,90);}
// triclinic: all free
}
// sync cubic a→b,c on input
document.addEventListener('DOMContentLoaded',()=>{
['la'].forEach(id=>{
document.getElementById(id).addEventListener('input',function(){
const sys=document.getElementById('r_crystSys').value;
if(sys==='cubic'){document.getElementById('lb').value=this.value;document.getElementById('lc').value=this.value;}
else if(sys==='tetragonal'){document.getElementById('lb').value=this.value;}
else if(sys==='hexagonal'||sys==='rhombohedral'){document.getElementById('lb').value=this.value;if(sys==='rhombohedral')document.getElementById('lc').value=this.value;}
});
});
applyCrystalConstraint();
});
/* ─────────────────────────────────────────────────────
RESET DEFAULTS
───────────────────────────────────────────────────── */
function resetBacParams(){
document.getElementById('b_lowAngle').value=17;
document.getElementById('b_polyN').value=13;
document.getElementById('b_bacSplit').value=16;
document.getElementById('b_bacNum').value=300;
}
function resetRefParams(){
document.getElementById('r_lowBound').value=20;
document.getElementById('r_upBound').value=70;
document.getElementById('r_subsetN').value=11;
document.getElementById('r_iterMax').value=5;
document.getElementById('r_bta').value=0.85;
document.getElementById('r_asyC').value=0;
document.getElementById('r_initEpoch').value=0;
document.getElementById('r_wl1').value=1.540593;
document.getElementById('r_wl2').value=1.544414;
document.getElementById('r_crystSys').value='cubic';
document.getElementById('la').value=9.41;
applyCrystalConstraint();
setWavelength(1.540593,1.544414,document.querySelector('.wl-btn'));
}
/* ─────────────────────────────────────────────────────
COPY CODE
───────────────────────────────────────────────────── */
function copyCode(preId,btn){
const txt=document.getElementById(preId).textContent;
navigator.clipboard.writeText(txt).then(()=>{
const orig=btn.innerHTML;
btn.innerHTML=`<svg viewBox="0 0 24 24"><polyline points="20 6 9 17 4 12"/></svg> 已复制！`;
btn.classList.add('copied');
setTimeout(()=>{btn.innerHTML=orig;btn.classList.remove('copied');},2200);
});
}
/* ─────────────────────────────────────────────────────
SYNTAX HIGHLIGHT HELPER
───────────────────────────────────────────────────── */
function hl(code){
return code
.replace(/&/g,'&').replace(/</g,'<').replace(/>/g,'>')
// Comments
.replace(/(#[^\n]*)/g,'<span class="cm">$1</span>')
// Strings
.replace(/('[^']*'|"[^"]*")/g,'<span class="st">$1</span>')
// Keywords
.replace(/\b(from|import|as|True|False|None)\b/g,'<span class="kw">$1</span>')
// Functions/methods
.replace(/\b(BackgroundFit|CIFpreprocess|XRDfit|read_csv|print)\b/g,'<span class="fn">$1</span>')
// Numbers
.replace(/\b(\d+\.?\d*)\b/g,'<span class="nm">$1</span>')
// Builtins
.replace(/\b(pd|WPEM|np)\b/g,'<span class="nb">$1</span>');
}
/* ─────────────────────────────────────────────────────
GENERATE BACKGROUND FIT CODE
───────────────────────────────────────────────────── */
function generateBacCode(){
const lowAngle = document.getElementById('b_lowAngle').value;
const polyN = document.getElementById('b_polyN').value;
const bacSplit = document.getElementById('b_bacSplit').value;
const bacNum = document.getElementById('b_bacNum').value;
const code = `# ============================================================
# PyXplore · 背底拟合脚本（BackgroundFit）
# 由 RefineUI 生成 · https://github.com/Bin-Cao/PyWPEM
# ============================================================
# 第 1 步 — 导入依赖库
from PyXplore import WPEM
import pandas as pd
# 第 2 步 — 加载原始 XRD 数据
# 文件格式：2 列，无表头行
# 第 1 列 = 2θ（度），第 2 列 = 强度
intensity_csv = pd.read_csv(r'intensity.csv', header=None)
# 第 3 步 — 执行背底拟合
# 参数说明：
# intensity_csv : 包含 [2θ, 强度] 列的 DataFrame
# lowAngleRange : 拟合最小 2θ = ${lowAngle}°
# （排除低角度散射伪峰）
# poly_n : 多项式阶数 = ${polyN}
# （阶数越高 → 背底曲线越灵活）
# bac_split : 背底锚点分段数 = ${bacSplit}
# （分段越多 → 局部控制越精细）
# bac_num : 蒙特卡罗优化步数 = ${bacNum}
# （步数越多 → 拟合越好，计算越慢）
var = WPEM.BackgroundFit(
intensity_csv,
lowAngleRange=${lowAngle},
poly_n=${polyN},
bac_split=${bacSplit},
bac_num=${bacNum}
)
# 第 4 步 — 查看输出
# 运行后将创建 'ConvertedDocuments/' 文件夹。
# 请将以下 2 个文件复制到工作目录：
# - ConvertedDocuments/bac.csv （背底曲线）
# - ConvertedDocuments/no_bac_intensity.csv （扣除背底后的数据）
print("背底处理完成。")
print("下一步：将 bac.csv 和 no_bac_intensity.csv 复制到根目录。")
`;
const pre=document.getElementById('codeBacPre');