014_03_30工作日志：warning C4081: expected 'newline'; found ';'

最新推荐文章于 2022-08-12 19:08:08 发布
原创 最新推荐文章于 2022-08-12 19:08:08 发布 · 4.5k 阅读 · 0 ·
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本文纠正了一种常见的编程错误，即在使用#pragmacomment宏定义时不应在库名后添加分号。此类错误可能导致编译失败或产生不可预料的行为。


#pragma comment(lib,"Md5_Test.lib");这种写法是错误的，后面必须不能加分号。
c语言错误 应输入标识符,c++中提示应输入标识符怎么改
weixin_31992501的博客
05-17 7086
#include "stdafx.h"#include "vpn.h"#include "vpnDlg.h"#include "RasDial.h"#include "afxdialogex.h"#include <fstream>#include <iostream>using namespace std;#define WM_ICON_NOTIFY WM_USER+10...
在头文件#pragma comment(lib,"glaux.lib");编译器提示waring C4081: 应输入“newline“
aizongsai2251的博客
05-09 1134
在头文件#pragma comment(lib,"glaux.lib");编译器提示waring C4081: 应输入“newline“ #行不能加分号的 转载于:https://www.cnblogs.com/qiwu1314/p/9013816.html
编译警告 NEWLINE EXPECTED EXTRA CHARACTERS FOUND
kerwinash的专栏
09-21 8152
ANSWER: A #directive line is correct but contains extra non-commented characters. For example: #include foo 或者你定义了 #ifdef   OS GLOBA
C51 问题解决 HC-SR04.h(1): warning C323: newline expected, extra characters found
qq_64429833的博客
08-12 2962
KEIL 5 HC-SR04.h(1): warning C323: newline expected, extra characters fo 问题纠正
【Visual Studio】error C2019: 应输入预处理器指令，却找到“1”
AlienGrey的博客
06-29 9304
void CAdaboostFaceDlg::OnEnChangeRoad() 　　{ 　　// TODO: 如果该控件是 RICHEDIT 控件，它将不 　　// 发送此通知，除非重写 CDialog::OnInitDialog() 　　// 函数并调用 CRichEditCtrl().SetEventMask()， 　　// 同时将 ENM_CHANGE 标志“或”运算到掩码中。
warning C323: newline expected, extra characters found
06-01
这个错误提示通常是因为在代码中有多余的字符或者语法错误导致的。请检查代码中是否存在多余的符号、拼写错误、语法错误等。同时，也可以检查代码的格式是否正确，例如是否缺少分号、括号等。另外，也可以尝试重新...
D:\project\lp_leapcloud_main_web\src\components\Charts\LpCharts.vue 2:22 warning Attribute ":ref" should go before "class" vue/attributes-order 2:22 warning ':ref' should be on a new line vue/max-attributes-per-line 2:33 warning Require self-closing on HTML elements (<div>) vue/html-self-closing 79:5 warning Prop "unit" should define at least its type vue/require-prop-types 104:5 warning Prop 'chartOption' requires default value to be set vue/require-default-prop 143:3 warning The "components" property should be above the "props" property on line 16 vue/order-in-components 154:3 error The `beforeDestroy` lifecycle hook is deprecated. Use `beforeUnmount` instead vue/no-deprecated-destroyed-lifecycle 162:3 error The `destroyed` lifecycle hook is deprecated. Use `unmounted` instead vue/no-deprecated-destroyed-lifecycle ✖ 8 problems (2 errors, 6 warnings) 2 errors and 4 warnings potentially fixable with the `--fix` option. 18:53:51 [vite] warning: D:\project\lp_leapcloud_main_web\src\components\Fault\FaultCase.vue 2:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent 3:1 warning Expected indentation of 4 spaces but found 8 spaces vue/html-indent 3:39 warning 'width' should be on a new line vue/max-attributes-per-line 3:51 warning ':title' should be on a new line vue/max-attributes-per-line 3:66 warning ':before-close' should be on a new line vue/max-attributes-per-line 3:94 warning 'destroy-on-close' should be on a new line vue/max-attributes-per-line 4:1 warning Expected indentation of 6 spaces but found 12 spaces vue/html-indent 4:45 warning 'label-width' should be on a new line vue/max-attributes-per-line 4:65 warning ':model' should be on a new line vue/max-attributes-per-line 4:84 warning Attribute "ref" should go before ":model" vue/attributes-order 4:84 warning 'ref' should be on a new line vue/max-attributes-per-line 4:100 warning ':rules' should be on a new line vue/max-attributes-per-line 5:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 6:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 6:26 warning Expected 1 space after '{{', but not found vue/mustache-interpolation-spacing 6:77 warning Expected 1 space before '}}', but not found vue/mustache-interpolation-spacing 7:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 8:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 9:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 10:1 warning Expected indentation of 12 spaces but found 24 spaces vue/html-indent 10:47 warning Require self-closing on Vue.js custom components (<el-radio>) vue/html-self-closing 11:1 warning Expected indentation of 12 spaces but found 24 spaces vue/html-indent 11:47 warning Require self-closing on Vue.js custom components (<el-radio>) vue/html-self-closing 12:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 13:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 14:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 14:43 warning 'prop' should be on a new line vue/max-attributes-per-line 15:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 15:43 warning Attribute "v-model" should go before "type" vue/attributes-order 15:43 warning 'v-model' should be on a new line vue/max-attributes-per-line 15:52 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 15:73 warning 'maxLength' should be on a new line vue/max-attributes-per-line 15:73 warning Attribute 'maxLength' must be hyphenated vue/attribute-hyphenation 15:83 warning Expected to be enclosed by double quotes vue/html-quotes 15:88 warning 'placeholder' should be on a new line vue/max-attributes-per-line 15:109 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 16:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 17:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 17:44 warning 'prop' should be on a new line vue/max-attributes-per-line 18:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 18:47 warning Attribute "v-model" should go before "type" vue/attributes-order 18:47 warning 'v-model' should be on a new line vue/max-attributes-per-line 18:56 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 18:76 warning 'placeholder' should be on a new line vue/max-attributes-per-line 18:98 warning 'maxlength' should be on a new line vue/max-attributes-per-line 18:115 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 19:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 20:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 20:44 warning 'prop' should be on a new line vue/max-attributes-per-line 21:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 21:47 warning Attribute "v-model" should go before "type" vue/attributes-order 21:47 warning 'v-model' should be on a new line vue/max-attributes-per-line 21:56 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 21:74 warning 'placeholder' should be on a new line vue/max-attributes-per-line 21:96 warning 'maxlength' should be on a new line vue/max-attributes-per-line 21:113 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 22:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 23:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 24:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 24:44 warning '@click' should be on a new line vue/max-attributes-per-line 24:66 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 24:68 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 25:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 25:47 warning '@click' should be on a new line vue/max-attributes-per-line 25:67 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 25:69 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 26:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 27:1 warning Expected indentation of 6 spaces but found 12 spaces vue/html-indent 28:1 warning Expected indentation of 4 spaces but found 8 spaces vue/html-indent 29:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent 38:9 warning Prop 'title' requires default value to be set vue/require-default-prop 39:9 warning Prop 'faultForm' requires default value to be set vue/require-default-prop 51:9 warning Prop 'parentFunc' requires default value to be set vue/require-default-prop 99:24 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 122:44 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 127:44 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 136:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 140:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 148:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 152:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 164:5 warning The "destroyed" property should be above the "methods" property on line 97 vue/order-in-components 164:5 error The `destroyed` lifecycle hook is deprecated. Use `unmounted` instead vue/no-deprecated-destroyed-lifecycle ✖ 82 problems (4 errors, 78 warnings) 1 error and 56 warnings potentially fixable with the `--fix` option. Plugin: vite-plugin-eslint File: D:/project/lp_leapcloud_main_web/src/components/Fault/FaultCase.vue D:\project\lp_leapcloud_main_web\src\components\Fault\FaultCase.vue 2:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent 3:1 warning Expected indentation of 4 spaces but found 8 spaces vue/html-indent 3:39 warning 'width' should be on a new line vue/max-attributes-per-line 3:51 warning ':title' should be on a new line vue/max-attributes-per-line 3:66 warning ':before-close' should be on a new line vue/max-attributes-per-line 3:94 warning 'destroy-on-close' should be on a new line vue/max-attributes-per-line 4:1 warning Expected indentation of 6 spaces but found 12 spaces vue/html-indent 4:45 warning 'label-width' should be on a new line vue/max-attributes-per-line 4:65 warning ':model' should be on a new line vue/max-attributes-per-line 4:84 warning Attribute "ref" should go before ":model" vue/attributes-order 4:84 warning 'ref' should be on a new line vue/max-attributes-per-line 4:100 warning ':rules' should be on a new line vue/max-attributes-per-line 5:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 6:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 6:26 warning Expected 1 space after '{{', but not found vue/mustache-interpolation-spacing 6:77 warning Expected 1 space before '}}', but not found vue/mustache-interpolation-spacing 7:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 8:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 9:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 10:1 warning Expected indentation of 12 spaces but found 24 spaces vue/html-indent 10:47 warning Require self-closing on Vue.js custom components (<el-radio>) vue/html-self-closing 11:1 warning Expected indentation of 12 spaces but found 24 spaces vue/html-indent 11:47 warning Require self-closing on Vue.js custom components (<el-radio>) vue/html-self-closing 12:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 13:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 14:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 14:43 warning 'prop' should be on a new line vue/max-attributes-per-line 15:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 15:43 warning Attribute "v-model" should go before "type" vue/attributes-order 15:43 warning 'v-model' should be on a new line vue/max-attributes-per-line 15:52 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 15:73 warning 'maxLength' should be on a new line vue/max-attributes-per-line 15:73 warning Attribute 'maxLength' must be hyphenated vue/attribute-hyphenation 15:83 warning Expected to be enclosed by double quotes vue/html-quotes 15:88 warning 'placeholder' should be on a new line vue/max-attributes-per-line 15:109 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 16:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 17:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 17:44 warning 'prop' should be on a new line vue/max-attributes-per-line 18:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 18:47 warning Attribute "v-model" should go before "type" vue/attributes-order 18:47 warning 'v-model' should be on a new line vue/max-attributes-per-line 18:56 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 18:76 warning 'placeholder' should be on a new line vue/max-attributes-per-line 18:98 warning 'maxlength' should be on a new line vue/max-attributes-per-line 18:115 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 19:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 20:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 20:44 warning 'prop' should be on a new line vue/max-attributes-per-line 21:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 21:47 warning Attribute "v-model" should go before "type" vue/attributes-order 21:47 warning 'v-model' should be on a new line vue/max-attributes-per-line 21:56 error Unexpected mutation of "faultForm" prop vue/no-mutating-props 21:74 warning 'placeholder' should be on a new line vue/max-attributes-per-line 21:96 warning 'maxlength' should be on a new line vue/max-attributes-per-line 21:113 warning Require self-closing on Vue.js custom components (<el-input>) vue/html-self-closing 22:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 23:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 24:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 24:44 warning '@click' should be on a new line vue/max-attributes-per-line 24:66 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 24:68 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 25:1 warning Expected indentation of 10 spaces but found 20 spaces vue/html-indent 25:47 warning '@click' should be on a new line vue/max-attributes-per-line 25:67 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 25:69 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 26:1 warning Expected indentation of 8 spaces but found 16 spaces vue/html-indent 27:1 warning Expected indentation of 6 spaces but found 12 spaces vue/html-indent 28:1 warning Expected indentation of 4 spaces but found 8 spaces vue/html-indent 29:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent 38:9 warning Prop 'title' requires default value to be set vue/require-default-prop 39:9 warning Prop 'faultForm' requires default value to be set vue/require-default-prop 51:9 warning Prop 'parentFunc' requires default value to be set vue/require-default-prop 99:24 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 122:44 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 127:44 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 136:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 140:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 148:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 152:48 warning The "update:visible" event has been triggered but not declared on `emits` option vue/require-explicit-emits 164:5 warning The "destroyed" property should be above the "methods" property on line 97 vue/order-in-components 164:5 error The `destroyed` lifecycle hook is deprecated. Use `unmounted` instead vue/no-deprecated-destroyed-lifecycle ✖ 82 problems (4 errors, 78 warnings) 1 error and 56 warnings potentially fixable with the `--fix` option. 18:53:51 [vite] warning: D:\project\lp_leapcloud_main_web\src\components\CarSearch\CommChartHeader.vue 8:17 warning Attribute ':isClearable' must be hyphenated vue/attribute-hyphenation 8:44 warning ':carType.sync' should be on a new line vue/max-attributes-per-line 8:44 warning Attribute ':carType.sync' must be hyphenated vue/attribute-hyphenation 8:44 error '.sync' modifier on 'v-bind' directive is deprecated. Use 'v-model:propName' instead vue/no-deprecated-v-bind-sync 8:82 warning 'isNormal' should be on a new line vue/max-attributes-per-line 8:82 warning Attribute 'isNormal' must be hyphenated vue/attribute-hyphenation 8:91 warning 'style' should be on a new line vue/max-attributes-per-line 8:117 warning Require self-closing on Vue.js custom components (<car-type>) vue/html-self-closing 9:43 warning Attribute "v-model" should go before "class" vue/attributes-order 9:43 warning 'v-model' should be on a new line vue/max-attributes-per-line 9:80 warning 'align' should be on a new line vue/max-attributes-per-line 9:94 warning 'type' should be on a new line vue/max-attributes-per-line 9:106 warning 'placeholder' should be on a new line vue/max-attributes-per-line 9:129 warning ':picker-options' should be on a new line vue/max-attributes-per-line 9:161 warning Require self-closing on Vue.js custom components (<el-date-picker>) vue/html-self-closing 10:50 warning 'class' should be on a new line vue/max-attributes-per-line 10:81 warning ':vinOrNum.sync' should be on a new line vue/max-attributes-per-line 10:81 warning Attribute ':vinOrNum.sync' must be hyphenated vue/attribute-hyphenation 10:81 error '.sync' modifier on 'v-bind' directive is deprecated. Use 'v-model:propName' instead vue/no-deprecated-v-bind-sync 10:117 warning ':multiple' should be on a new line vue/max-attributes-per-line 10:134 warning ':carType' should be on a new line vue/max-attributes-per-line 10:134 warning Attribute ':carType' must be hyphenated vue/attribute-hyphenation 10:167 warning Require self-closing on Vue.js custom components (<car-select>) vue/html-self-closing 11:18 warning Attribute ':componentData' must be hyphenated vue/attribute-hyphenation 11:49 warning Require self-closing on Vue.js custom components (<car-miles>) vue/html-self-closing 12:33 warning '@click' should be on a new line vue/max-attributes-per-line 12:48 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 12:50 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 23:5 warning Prop 'onOk' requires default value to be set vue/require-default-prop 26:5 warning Prop 'carType' requires default value to be set vue/require-default-prop 36:3 warning The "data" property should be above the "mounted" property on line 33 vue/order-in-components 54:3 warning The "components" property should be above the "props" property on line 22 vue/order-in-components 55:5 error The "LpArea" component has been registered but not used vue/no-unused-components ✖ 33 problems (3 errors, 30 warnings) 2 errors and 17 warnings potentially fixable with the `--fix` option. Plugin: vite-plugin-eslint File: D:/project/lp_leapcloud_main_web/src/components/CarSearch/CommChartHeader.vue D:\project\lp_leapcloud_main_web\src\components\CarSearch\CommChartHeader.vue 8:17 warning Attribute ':isClearable' must be hyphenated vue/attribute-hyphenation 8:44 warning ':carType.sync' should be on a new line vue/max-attributes-per-line 8:44 warning Attribute ':carType.sync' must be hyphenated vue/attribute-hyphenation 8:44 error '.sync' modifier on 'v-bind' directive is deprecated. Use 'v-model:propName' instead vue/no-deprecated-v-bind-sync 8:82 warning 'isNormal' should be on a new line vue/max-attributes-per-line 8:82 warning Attribute 'isNormal' must be hyphenated vue/attribute-hyphenation 8:91 warning 'style' should be on a new line vue/max-attributes-per-line 8:117 warning Require self-closing on Vue.js custom components (<car-type>) vue/html-self-closing 9:43 warning Attribute "v-model" should go before "class" vue/attributes-order 9:43 warning 'v-model' should be on a new line vue/max-attributes-per-line 9:80 warning 'align' should be on a new line vue/max-attributes-per-line 9:94 warning 'type' should be on a new line vue/max-attributes-per-line 9:106 warning 'placeholder' should be on a new line vue/max-attributes-per-line 9:129 warning ':picker-options' should be on a new line vue/max-attributes-per-line 9:161 warning Require self-closing on Vue.js custom components (<el-date-picker>) vue/html-self-closing 10:50 warning 'class' should be on a new line vue/max-attributes-per-line 10:81 warning ':vinOrNum.sync' should be on a new line vue/max-attributes-per-line 10:81 warning Attribute ':vinOrNum.sync' must be hyphenated vue/attribute-hyphenation 10:81 error '.sync' modifier on 'v-bind' directive is deprecated. Use 'v-model:propName' instead vue/no-deprecated-v-bind-sync 10:117 warning ':multiple' should be on a new line vue/max-attributes-per-line 10:134 warning ':carType' should be on a new line vue/max-attributes-per-line 10:134 warning Attribute ':carType' must be hyphenated vue/attribute-hyphenation 10:167 warning Require self-closing on Vue.js custom components (<car-select>) vue/html-self-closing 11:18 warning Attribute ':componentData' must be hyphenated vue/attribute-hyphenation 11:49 warning Require self-closing on Vue.js custom components (<car-miles>) vue/html-self-closing 12:33 warning '@click' should be on a new line vue/max-attributes-per-line 12:48 warning Expected 1 line break after opening tag (`<el-button>`), but no line breaks found vue/singleline-html-element-content-newline 12:50 warning Expected 1 line break before closing tag (`</el-button>`), but no line breaks found vue/singleline-html-element-content-newline 23:5 warning Prop 'onOk' requires default value to be set vue/require-default-prop 26:5 warning Prop 'carType' requires default value to be set vue/require-default-prop 36:3 warning The "data" property should be above the "mounted" property on line 33 vue/order-in-components 54:3 warning The "components" property should be above the "props" property on line 22 vue/order-in-components 55:5 error The "LpArea" component has been registered but not used vue/no-unused-components ✖ 33 problems (3 errors, 30 warnings) 2 errors and 17 warnings potentially fixable with the `--fix` option. 18:53:52 [vite] warning: D:\project\lp_leapcloud_main_web\src\App.vue 2:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent 3:1 warning Expected indentation of 4 spaces but found 8 spaces vue/html-indent 3:22 warning Require self-closing on Vue.js custom components (<router-view>) vue/html-self-closing 4:1 warning Expected indentation of 2 spaces but found 4 spaces vue/html-indent ✖ 4 problems (0 errors, 4 warnings) 0 errors and 4 warnings potentially fixable with the `--fix` option. Plugin: vite-plugin-eslint File: D:/project/lp_leapcloud_main_web/src/App.vue?vue&type=style&index=0&lang.css 是不是vue2不应该迁移vite
07-01
我们正在处理用户关于Vite迁移后出现的ESLint警告和错误的问题。用户还质疑是否应该在Vue2项目中使用Vite。根据引用内容，我们可以总结以下几点： 1.引用[1]提到一个错误：`Failedto loadparser 'vue-eslint-parser...
*** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' compiling ds18b20.c... ds18b20.h(1): error: #77-D: this declaration has no storage class or type specifier *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): error: #65: expected a ";" *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): error: #26: too many characters in character constant *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): warning: #192-D: unrecognized character escape sequence *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): warning: #192-D: unrecognized character escape sequence *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): warning: #192-D: unrecognized character escape sequence *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(1): error: #26: too many characters in character constant *** Using Compiler 'V5.06 update 7 (build 960)', folder: 'D:\qianrushi.app\ARM\bianyiqi\Bin' ds18b20.h(3): error: #10: "#" not expected here ds18b20.c(67): error: #254: type name is not allowed ds18b20.h(5): error: #10: "#" not expected here ds18b20.c(67): error: #65: expected a ";" ds18b20.h(7): error: #10: "#" not expected here ds18b20.c(67): error: #20: identifier "i" is undefined ds18b20.h(9): error: #10: "#" not expected here ds18b20.c(99): error: #254: type name is not allowed ds18b20.h(11): error: #10: "#" not expected here ds18b20.c(99): error: #65: expected a ";" ds18b20.h(13): error: #10: "#" not expected here ds18b20.c(99): error: #20: identifier "i" is undefined ds18b20.h(15): error: #10: "#" not expected here ds18b20.c(181): error: #254: type name is not allowed ds18b20.h(17): error: #10: "#" not expected here ds18b20.c(181): error: #65: expected a ";" ds18b20.h(19): error: #10: "#" not expected here ds18b20.c(181): error: #20: identifier "i" is undefined ds18b20.h(22): warning: #1-D: last line of file ends without a newline "ds18b20.c" - 9 Error(s), 0 Warning(s). ds18b20.c(52): warning: #12-D: parsing restarts here after previous syntax error delay_us(400); ds18b20.c(53): error: #169: expected a declaration return 0; // ??? ds18b20.c(54): error: #169: expected a declaration } ds18b20.c(131): warning: #12-D: parsing restarts here after previous syntax error delay_us(55); // ?????? ds18b20.c(132): error: #169: expected a declaration } ds18b20.c(135): error: #169: expected a declaration } ds18b20.c(184): warning: #12-D: parsing restarts here after previous syntax error return temperature; ds18b20.c(185): error: #169: expected a declaration } ds18b20.c: 7 warnings, 18 errors "ds18b20.c" - 18 Error(s), 7 Warning(s).
06-22
另外，源文件中的错误主要是因为在for循环内声明变量（C89标准不允许）以及一些语法错误。解决方案：1.检查头文件的开头，确保是标准的头文件保护宏，并且没有多余字符。2.将源文件中所有在for循环内声明变量的地方...
import numpy as np import matplotlib.pyplot as plt from pymatgen.io.vasp import Vasprun from pymatgen.core.structure import Structure from scipy.signal import savgol_filter from scipy.spatial import cKDTree from tqdm import tqdm import matplotlib as mpl import warnings from collections import defaultdict import os import argparse import csv from datetime import datetime import sys # 忽略可能的警告 warnings.filterwarnings("ignore", category=UserWarning) # 专业绘图设置 plt.style.use('seaborn-v0_8-whitegrid') mpl.rcParams.update({ 'font.family': 'sans-serif', 'font.sans-serif': ['Arial', 'DejaVu Sans'], 'font.size': 12, 'axes.labelsize': 14, 'axes.titlesize': 16, 'xtick.labelsize': 12, 'ytick.labelsize': 12, 'figure.dpi': 300, 'savefig.dpi': 300, 'figure.figsize': (10, 7), 'lines.linewidth': 2.5, 'legend.fontsize': 11, 'legend.framealpha': 0.9, 'mathtext.default': 'regular' }) def get_parent_p(struct, atom_index): """获取给定氧原子所属的磷酸基团（P原子索引）""" site = struct[atom_index] if site.species_string != "O": return None # 查找最近的P原子（P-O键长通常在1.5-1.6Å） p_neighbors = struct.get_neighbors(site, r=1.8) for neighbor in p_neighbors: if neighbor[0].species_string == "P": return neighbor[0].index return None def identify_atom_types(struct): """识别所有关键原子类型（增强版）""" # 磷酸氧分类 p_oxygens = {"P=O": [], "P-O": [], "P-OH": []} phosphate_hydrogens = [] # 仅P-OH基团中的H原子 # 水合氢离子识别 hydronium_oxygens = [] hydronium_hydrogens = [] # H₃O⁺中的H原子 # 普通水分子 water_oxygens = [] water_hydrogens = [] # 普通水中的H原子 # 氟离子 fluoride_atoms = [i for i, site in enumerate(struct) if site.species_string == "F"] # 铝离子 aluminum_atoms = [i for i, site in enumerate(struct) if site.species_string == "Al"] # 创建快速邻居查找表 neighbor_cache = defaultdict(list) for i, site in enumerate(struct): if site.species_string == "O": neighbors = struct.get_neighbors(site, r=1.3) h_neighbors = [n[0] for n in neighbors if n[0].species_string == "H"] neighbor_cache[i] = h_neighbors # 识别水合氢离子 (H₃O⁺) if len(h_neighbors) == 3: hydronium_oxygens.append(i) for h_site in h_neighbors: hydronium_hydrogens.append(h_site.index) # 识别磷酸基团 for site in struct: if site.species_string == "P": neighbors = struct.get_neighbors(site, r=2.0) # 扩大搜索半径 # 筛选氧原子邻居 o_neighbors = [(n[0], n[1]) for n in neighbors if n[0].species_string == "O"] if len(o_neighbors) < 4: # 如果找不到4个氧原子，使用旧方法 for neighbor in o_neighbors: nn_site = neighbor[0] if neighbor[1] < 1.55: p_oxygens["P=O"].append(nn_site.index) else: if any(n[0].species_string == "H" for n in struct.get_neighbors(nn_site, r=1.3)): p_oxygens["P-OH"].append(nn_site.index) else: p_oxygens["P-O"].append(nn_site.index) continue # 按距离排序 o_neighbors.sort(key=lambda x: x[1]) # 最近的氧原子为P=O p_double_o = o_neighbors[0][0] p_oxygens["P=O"].append(p_double_o.index) # 其他三个氧原子 for i in range(1, 4): o_site = o_neighbors[i][0] # 检查氧原子上是否有氢 if neighbor_cache.get(o_site.index, []): p_oxygens["P-OH"].append(o_site.index) else: p_oxygens["P-O"].append(o_site.index) # 识别P-OH基团中的H原子 (磷酸中的H) for o_idx in p_oxygens["P-OH"]: # 获取与P-OH氧相连的H原子 h_neighbors = neighbor_cache.get(o_idx, []) for h_site in h_neighbors: if h_site.species_string == "H": phosphate_hydrogens.append(h_site.index) # 识别普通水分子 (排除磷酸氧和水合氢离子) for i, site in enumerate(struct): if site.species_string == "O" and i not in hydronium_oxygens: is_phosphate_oxygen = False for cat in p_oxygens.values(): if i in cat: is_phosphate_oxygen = True break if not is_phosphate_oxygen: water_oxygens.append(i) # 识别普通水分子中的H原子 (水中的H) for o_idx in water_oxygens: h_neighbors = neighbor_cache.get(o_idx, []) for h_site in h_neighbors: if h_site.species_string == "H": water_hydrogens.append(h_site.index) # 验证氢原子总数 total_h = len([s for s in struct if s.species_string == "H"]) classified_h = ( len(phosphate_hydrogens) + len(water_hydrogens) + len(hydronium_hydrogens) ) if total_h != classified_h: print(f" Warning: Hydrogen mismatch! Total H: {total_h}, Classified H: {classified_h}") return { "phosphate_oxygens": p_oxygens, "phosphate_hydrogens": phosphate_hydrogens, "water_oxygens": water_oxygens, "water_hydrogens": water_hydrogens, "hydronium_oxygens": hydronium_oxygens, "hydronium_hydrogens": hydronium_hydrogens, "fluoride_atoms": fluoride_atoms, "aluminum_atoms": aluminum_atoms } def calculate_rdf(structures, center_selector, target_selector, r_max=8.0, bin_width=0.05, progress=True, exclude_bonds=True, bond_threshold=1.3, exclude_same_group=False): """ 计算径向分布函数（每帧重新识别原子类型） """ bins = np.arange(0, r_max, bin_width) hist = np.zeros(len(bins) - 1) total_centers = 0 total_targets = 0 total_volume = 0 iterator = tqdm(structures, desc="Calculating RDF") if progress else structures for struct in iterator: # 关键修改：对每一帧进行原子类型识别 atom_types = identify_atom_types(struct) # 识别中心原子 centers = center_selector(atom_types) # 识别目标原子 targets = target_selector(atom_types) # 检查是否有足够的原子 if len(centers) == 0 or len(targets) == 0: continue total_centers += len(centers) total_targets += len(targets) total_volume += struct.volume # 获取坐标 center_coords = np.array([struct[i].coords for i in centers]) target_coords = np.array([struct[i].coords for i in targets]) # 使用KDTree高效查询 lattice = struct.lattice kdtree = cKDTree(target_coords, boxsize=lattice.abc) # 计算所有中心原子的距离分布 distances, indices = kdtree.query(center_coords, k=min(50, len(targets)), distance_upper_bound=r_max) # 过滤有效距离并排除自身化学键 valid_distances = [] for i, dist_list in enumerate(distances): center_idx = centers[i] for j, dist in enumerate(dist_list): if dist > r_max: continue target_idx = targets[indices[i][j]] # 排除自身化学键 if exclude_bonds: # 计算中心原子和目标原子的实际距离 actual_dist = struct.get_distance(center_idx, target_idx) if actual_dist < bond_threshold: continue # 排除同一磷酸基团内部的相互作用 if exclude_same_group: center_p = get_parent_p(struct, center_idx) target_p = get_parent_p(struct, target_idx) # 如果属于同一个P原子，则跳过 if center_p is not None and target_p is not None and center_p == target_p: continue valid_distances.append(dist) # 统计距离分布 if len(valid_distances) > 0: hist += np.histogram(valid_distances, bins=bins)[0] # 归一化处理 n_frames = len(structures) if total_volume > 0: avg_density = total_targets / (total_volume * n_frames) else: avg_density = 0 r = bins[:-1] + bin_width/2 # 分箱中心位置 rdf = np.zeros_like(r) for i in range(len(hist)): r_lower = bins[i] r_upper = bins[i+1] shell_vol = 4/3 * np.pi * (r_upper**3 - r_lower**3) expected_count = shell_vol * avg_density * total_centers / n_frames if expected_count > 0: rdf[i] = hist[i] / expected_count else: rdf[i] = 0 # 平滑处理 if len(rdf) > 5: window_length = min(11, len(rdf)//2*2+1) # 确保为奇数 rdf_smoothed = savgol_filter(rdf, window_length=window_length, polyorder=3) else: rdf_smoothed = rdf # 计算主要峰值位置 (1.5-3.0Å范围内) peak_info = {} mask = (r >= 1.5) & (r <= 3.0) if np.any(mask): peak_idx = np.argmax(rdf_smoothed[mask]) peak_pos = r[mask][peak_idx] peak_val = rdf_smoothed[mask][peak_idx] peak_info = {"position": peak_pos, "value": peak_val} else: peak_info = {"position": None, "value": None} return r, rdf_smoothed, peak_info def main(): # 解析命令行参数 parser = argparse.ArgumentParser(description='计算径向分布函数(RDF)') parser.add_argument('system_name', type=str, help='体系名称') parser.add_argument('vasprun_file', type=str, help='vasprun.xml文件路径') parser.add_argument('--r_max', type=float, default=8.0, help='最大距离(默认: 8.0Å)') parser.add_argument('--bin_width', type=float, default=0.05, help='分箱宽度(默认: 0.05Å)') parser.add_argument('--skip', type=int, default=5, help='跳过的离子步数(默认: 5)') parser.add_argument('--output', type=str, default='RDF_Results', help='输出目录(默认: RDF_Results)') args = parser.parse_args() # 创建输出目录 os.makedirs(args.output, exist_ok=True) os.makedirs(os.path.join(args.output, "RDF_Plots"), exist_ok=True) os.makedirs(os.path.join(args.output, "RDF_Data"), exist_ok=True) print(f"\n{'='*50}") print(f"Processing {args.system_name}: {args.vasprun_file}") print(f"{'='*50}") try: # 加载VASP结果 vr = Vasprun(args.vasprun_file, ionic_step_skip=args.skip) structures = vr.structures print(f"Loaded {len(structures)} frames") # 测试原子识别 test_struct = structures[0] atom_types = identify_atom_types(test_struct) print("\nAtom identification test (first frame):") print(f"P=O atoms: {len(atom_types['phosphate_oxygens']['P=O'])}") print(f"P-O atoms: {len(atom_types['phosphate_oxygens']['P-O'])}") print(f"P-OH atoms: {len(atom_types['phosphate_oxygens']['P-OH'])}") print(f"磷酸中的H (P-OH): {len(atom_types['phosphate_hydrogens'])}") print(f"水中的O: {len(atom_types['water_oxygens'])}") print(f"水中的H: {len(atom_types['water_hydrogens'])}") print(f"H₃O⁺中的O: {len(atom_types['hydronium_oxygens'])}") print(f"H₃O⁺中的H: {len(atom_types['hydronium_hydrogens'])}") print(f"氟离子: {len(atom_types['fluoride_atoms'])}") print(f"铝离子: {len(atom_types['aluminum_atoms'])}") # 定义RDF分组 rdf_groups = { "Phosphate_H_Bonds": [ (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P=O···H", "#1f77b4"), (lambda s: s["phosphate_oxygens"]["P-OH"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P-OH···H", "#ff7f0e"), (lambda s: s["phosphate_oxygens"]["P-O"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P-O···H", "#17becf"), (lambda s: s["phosphate_hydrogens"], lambda s: s["water_oxygens"] + s["hydronium_oxygens"], "P-OH···O", "#d62728"), ], "Hydronium_H_Bonds": [ (lambda s: s["hydronium_oxygens"], lambda s: s["water_hydrogens"] + s["phosphate_hydrogens"], "H3O+ O···H", "#9467bd"), (lambda s: s["hydronium_hydrogens"], lambda s: s["water_oxygens"], "H3O+ H···Ow", "#8c564b"), (lambda s: s["hydronium_hydrogens"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "H3O+ H···Op", "#e377c2"), ], "Water_Network": [ (lambda s: s["water_oxygens"], lambda s: s["water_hydrogens"], "Ow···Hw", "#2ca02c"), (lambda s: s["water_oxygens"], lambda s: s["hydronium_hydrogens"], "Ow···Hh", "#d62728"), ], "Fluoride_H_Bonds": [ (lambda s: s["fluoride_atoms"], lambda s: s["water_hydrogens"], "F···Hw", "#2ca02c"), (lambda s: s["fluoride_atoms"], lambda s: s["phosphate_hydrogens"], "F···Hp", "#d62728"), (lambda s: s["fluoride_atoms"], lambda s: s["hydronium_hydrogens"], "F···Hh", "#9467bd"), ], "Aluminum_Coordination": [ (lambda s: s["aluminum_atoms"], lambda s: s["water_oxygens"], "Al···Ow", "#1f77b4"), (lambda s: s["aluminum_atoms"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "Al···Op", "#ff7f0e"), (lambda s: s["aluminum_atoms"], lambda s: s["fluoride_atoms"], "Al···F", "#17becf"), ], "Phosphate_Phosphate_Interactions": [ (lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "All P-Oxygens", "#1f77b4", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P=O"], "P=O···P=O", "#ff7f0e", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P-O"], "P=O···P-O", "#2ca02c", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P-OH"], "P=O···P-OH", "#d62728", True), (lambda s: s["phosphate_oxygens"]["P-O"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-O···P-OH", "#9467bd", True), (lambda s: s["phosphate_oxygens"]["P-OH"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-OH···P-OH", "#8c564b", True), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P=O"], "P-OH···P=O (H-bond)", "#e377c2", False), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P-O"], "P-OH···P-O (H-bond)", "#7f7f7f", False), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-OH···P-OH (H-bond)", "#bcbd22", False) ] } # 标题映射 title_map = { "Phosphate_H_Bonds": "Phosphate Hydrogen Bonding", "Hydronium_H_Bonds": "Hydronium Ion Hydrogen Bonding", "Water_Network": "Water Network Hydrogen Bonding", "Fluoride_H_Bonds": "Fluoride Ion Hydrogen Bonding", "Aluminum_Coordination": "Aluminum Coordination Environment", "Phosphate_Phosphate_Interactions": "Phosphate-Phosphate Interactions" } # 存储所有数据 system_data = { "rdf_results": {}, "peak_infos": {} } # 存储每个分组的最大y值 group_y_max = {group_name: 0 for group_name in rdf_groups.keys()} global_x_max = args.r_max # 计算所有RDF分组 for group_name, pairs in rdf_groups.items(): system_data["rdf_results"][group_name] = {} system_data["peak_infos"][group_name] = {} # 当前分组在当前体系中的最大y值 group_y_max_current = 0 for pair in pairs: # 根据元组长度决定参数 if len(pair) == 4: # (center_sel, target_sel, label, color) center_sel, target_sel, label, color = pair exclude_same = False elif len(pair) == 5: # (center_sel, target_sel, label, color, exclude_same) center_sel, target_sel, label, color, exclude_same = pair print(f"\nCalculating RDF for: {label}") try: r, rdf, peak_info = calculate_rdf( structures, center_sel, target_sel, r_max=global_x_max, bin_width=args.bin_width, exclude_bonds=True, bond_threshold=1.3, exclude_same_group=exclude_same ) system_data["rdf_results"][group_name][label] = (r, rdf, color) system_data["peak_infos"][group_name][label] = peak_info # 更新当前分组在当前体系中的最大y值 if len(rdf) > 0: current_max = np.max(rdf) if current_max > group_y_max_current: group_y_max_current = current_max # 打印峰值信息 if peak_info["position"] is not None: print(f" Peak for {label}: {peak_info['position']:.3f} A (g(r) = {peak_info['value']:.2f})") else: print(f" No significant peak found for {label} in 1.5-3.0 A range") except Exception as e: print(f"Error calculating RDF for {label}: {str(e)}") system_data["rdf_results"][group_name][label] = (np.array([]), np.array([]), color) system_data["peak_infos"][group_name][label] = {"position": None, "value": None} # 更新该分组的全局最大y值 if group_y_max_current > group_y_max[group_name]: group_y_max[group_name] = group_y_max_current # 为每个分组添加15%的余量 for group_name in group_y_max: group_y_max[group_name] = group_y_max[group_name] * 1.15 print(f"\nGroup-wise y-axis maximum values:") for group_name, y_max in group_y_max.items(): print(f"{group_name}: {y_max:.2f}") # 生成图表 print(f"\nGenerating plots for {args.system_name}") for group_name, group_data in system_data["rdf_results"].items(): print(f"\nGenerating plot for {args.system_name} - {group_name}") fig, ax = plt.subplots(figsize=(10, 7)) # 绘制所有RDF曲线 for label, (r, rdf, color) in group_data.items(): if len(r) > 0 and len(rdf) > 0: ax.plot(r, rdf, color=color, label=label, alpha=0.9, linewidth=2.5) # 应用统一坐标尺度 ax.set_xlim(0, global_x_max) # 为相同类型的图表设置统一的y轴范围 if group_y_max[group_name] > 0: ax.set_ylim(0, group_y_max[group_name]) else: ax.set_ylim(0, 5) # 图表装饰 ax.set_xlabel('Radial Distance (A)', fontweight='bold') ax.set_ylabel('g(r)', fontweight='bold') # 添加体系名称到标题 ax.set_title(f"{args.system_name}: {title_map[group_name]}", fontsize=16, pad=15) # 图例布局 ax.legend(ncol=1, loc='best', framealpha=0.95) # 添加网格 ax.grid(True, linestyle='--', alpha=0.7) # 添加氢键区域标记（1.5-2.5Å） ax.axvspan(1.5, 2.5, alpha=0.1, color='green') plt.tight_layout() filename = os.path.join(args.output, "RDF_Plots", f"RDF_{args.system_name}_{group_name}.png") plt.savefig(filename, bbox_inches='tight', dpi=300) print(f"Saved plot: {filename}") plt.close() # 保存RDF数据 print(f"\nSaving RDF data for {args.system_name}") system_dir = os.path.join(args.output, "RDF_Data", args.system_name) os.makedirs(system_dir, exist_ok=True) # 保存峰值信息 peak_info_path = os.path.join(system_dir, f"Peak_Positions_{args.system_name}.csv") with open(peak_info_path, 'w', newline='', encoding='utf-8') as f: writer = csv.writer(f) writer.writerow(["Group", "Interaction", "Peak Position (A)", "g(r) Value"]) for group_name, peaks in system_data["peak_infos"].items(): for label, info in peaks.items(): if info["position"] is not None: writer.writerow([group_name, label, f"{info['position']:.3f}", f"{info['value']:.3f}"]) else: writer.writerow([group_name, label, "N/A", "N/A"]) print(f"Saved peak positions: {peak_info_path}") # 保存所有RDF曲线数据 for group_name, group_results in system_data["rdf_results"].items(): group_dir = os.path.join(system_dir, group_name) os.makedirs(group_dir, exist_ok=True) for label, (r, rdf, color) in group_results.items(): if len(r) > 0 and len(rdf) > 0: # 创建安全的文件名 safe_label = label.replace(" ", "_").replace("/", "_").replace("=", "_") safe_label = safe_label.replace("(", "").replace(")", "").replace("$", "") safe_label = safe_label.replace("+", "p").replace(" ", "_") filename = f"RDF_{args.system_name}_{group_name}_{safe_label}.csv" filepath = os.path.join(group_dir, filename) # 写入CSV文件 with open(filepath, 'w', newline='', encoding='utf-8') as f: writer = csv.writer(f) writer.writerow(["Distance (A)", "g(r)"]) for i in range(len(r)): writer.writerow([r[i], rdf[i]]) print(f"Saved RDF data: {filename}") else: print(f"No valid RDF data for {label} in {args.system_name} - {group_name}") print(f"\nCompleted processing for {args.system_name}") except Exception as e: print(f"Error processing {args.system_name}: {str(e)}") import traceback traceback.print_exc() sys.exit(1) if __name__ == "__main__": main()以上代码尝试实现对每帧重新识别原子类型，进而实现对包含质子转移过程的RDF计算，请先检验上述代码的合理性，以及可行性，在anaconda promt中执行，需要符合The Journal of Chemical Physics期刊，注意图的标尺即类型，同时输出文本结构方便origin重新绘制更改
07-09
我们首先分析代码的总体结构和功能： 该代码是一个用于计算径向分布函数（RDF）的脚本，特别针对磷酸铝体系，考虑了多种原子类型（磷酸基团、水分子、水合氢离子、氟离子、铝离子等）之间的相互作用。...
import numpy as np import matplotlib.pyplot as plt from pymatgen.io.vasp import Vasprun from pymatgen.core.structure import Structure from scipy.signal import savgol_filter from scipy.spatial import cKDTree from tqdm import tqdm import matplotlib as mpl import warnings from collections import defaultdict import os import argparse import csv from datetime import datetime import sys 忽略可能的警告 warnings.filterwarnings(“ignore”, category=UserWarning) 专业绘图设置 plt.style.use(‘seaborn-v0_8-whitegrid’) mpl.rcParams.update({ ‘font.family’: ‘sans-serif’, ‘font.sans-serif’: [‘Arial’, ‘DejaVu Sans’], ‘font.size’: 12, ‘axes.labelsize’: 14, ‘axes.titlesize’: 16, ‘xtick.labelsize’: 12, ‘ytick.labelsize’: 12, ‘figure.dpi’: 300, ‘savefig.dpi’: 300, ‘figure.figsize’: (10, 7), ‘lines.linewidth’: 2.5, ‘legend.fontsize’: 11, ‘legend.framealpha’: 0.9, ‘mathtext.default’: ‘regular’ }) def get_parent_p(struct, atom_index): “”“获取给定氧原子所属的磷酸基团（P原子索引）”“” site = struct[atom_index] if site.species_string != “O”: return None # 查找最近的P原子（P-O键长通常在1.5-1.6Å） p_neighbors = struct.get_neighbors(site, r=1.8) for neighbor in p_neighbors: if neighbor[0].species_string == "P": return neighbor[0].index return None def identify_atom_types(struct): “”“识别所有关键原子类型（增强版）”“” # 磷酸氧分类 p_oxygens = {“P=O”: [], “P-O”: [], “P-OH”: []} phosphate_hydrogens = [] # 仅P-OH基团中的H原子 # 水合氢离子识别 hydronium_oxygens = [] hydronium_hydrogens = [] # H₃O⁺中的H原子 # 普通水分子 water_oxygens = [] water_hydrogens = [] # 普通水中的H原子 # 氟离子 fluoride_atoms = [i for i, site in enumerate(struct) if site.species_string == "F"] # 铝离子 aluminum_atoms = [i for i, site in enumerate(struct) if site.species_string == "Al"] # 创建快速邻居查找表 neighbor_cache = defaultdict(list) for i, site in enumerate(struct): if site.species_string == "O": neighbors = struct.get_neighbors(site, r=1.3) h_neighbors = [n[0] for n in neighbors if n[0].species_string == "H"] neighbor_cache[i] = h_neighbors # 识别水合氢离子 (H₃O⁺) if len(h_neighbors) == 3: hydronium_oxygens.append(i) for h_site in h_neighbors: hydronium_hydrogens.append(h_site.index) # 识别磷酸基团 for site in struct: if site.species_string == "P": neighbors = struct.get_neighbors(site, r=2.0) # 扩大搜索半径 # 筛选氧原子邻居 o_neighbors = [(n[0], n[1]) for n in neighbors if n[0].species_string == "O"] if len(o_neighbors) < 4: # 如果找不到4个氧原子，使用旧方法 for neighbor in o_neighbors: nn_site = neighbor[0] if neighbor[1] < 1.55: p_oxygens["P=O"].append(nn_site.index) else: if any(n[0].species_string == "H" for n in struct.get_neighbors(nn_site, r=1.3)): p_oxygens["P-OH"].append(nn_site.index) else: p_oxygens["P-O"].append(nn_site.index) continue # 按距离排序 o_neighbors.sort(key=lambda x: x[1]) # 最近的氧原子为P=O p_double_o = o_neighbors[0][0] p_oxygens["P=O"].append(p_double_o.index) # 其他三个氧原子 for i in range(1, 4): o_site = o_neighbors[i][0] # 检查氧原子上是否有氢 if neighbor_cache.get(o_site.index, []): p_oxygens["P-OH"].append(o_site.index) else: p_oxygens["P-O"].append(o_site.index) # 识别P-OH基团中的H原子 (磷酸中的H) for o_idx in p_oxygens["P-OH"]: # 获取与P-OH氧相连的H原子 h_neighbors = neighbor_cache.get(o_idx, []) for h_site in h_neighbors: if h_site.species_string == "H": phosphate_hydrogens.append(h_site.index) # 识别普通水分子 (排除磷酸氧和水合氢离子) for i, site in enumerate(struct): if site.species_string == "O" and i not in hydronium_oxygens: is_phosphate_oxygen = False for cat in p_oxygens.values(): if i in cat: is_phosphate_oxygen = True break if not is_phosphate_oxygen: water_oxygens.append(i) # 识别普通水分子中的H原子 (水中的H) for o_idx in water_oxygens: h_neighbors = neighbor_cache.get(o_idx, []) for h_site in h_neighbors: if h_site.species_string == "H": water_hydrogens.append(h_site.index) # 验证氢原子总数 total_h = len([s for s in struct if s.species_string == "H"]) classified_h = ( len(phosphate_hydrogens) + len(water_hydrogens) + len(hydronium_hydrogens) ) if total_h != classified_h: print(f" Warning: Hydrogen mismatch! Total H: {total_h}, Classified H: {classified_h}") return { "phosphate_oxygens": p_oxygens, "phosphate_hydrogens": phosphate_hydrogens, "water_oxygens": water_oxygens, "water_hydrogens": water_hydrogens, "hydronium_oxygens": hydronium_oxygens, "hydronium_hydrogens": hydronium_hydrogens, "fluoride_atoms": fluoride_atoms, "aluminum_atoms": aluminum_atoms } def calculate_rdf(structures, center_selector, target_selector, r_max=8.0, bin_width=0.05, progress=True, exclude_bonds=True, bond_threshold=1.3, exclude_same_group=False): “”" 计算径向分布函数（每帧重新识别原子类型） “”" bins = np.arange(0, r_max, bin_width) hist = np.zeros(len(bins) - 1) total_centers = 0 total_targets = 0 total_volume = 0 iterator = tqdm(structures, desc="Calculating RDF") if progress else structures for struct in iterator: # 关键修改：对每一帧进行原子类型识别 atom_types = identify_atom_types(struct) # 识别中心原子 centers = center_selector(atom_types) # 识别目标原子 targets = target_selector(atom_types) # 检查是否有足够的原子 if len(centers) == 0 or len(targets) == 0: continue total_centers += len(centers) total_targets += len(targets) total_volume += struct.volume # 获取坐标 center_coords = np.array([struct[i].coords for i in centers]) target_coords = np.array([struct[i].coords for i in targets]) # 使用KDTree高效查询 lattice = struct.lattice kdtree = cKDTree(target_coords, boxsize=lattice.abc) # 计算所有中心原子的距离分布 distances, indices = kdtree.query(center_coords, k=min(50, len(targets)), distance_upper_bound=r_max) # 过滤有效距离并排除自身化学键 valid_distances = [] for i, dist_list in enumerate(distances): center_idx = centers[i] for j, dist in enumerate(dist_list): if dist > r_max: continue target_idx = targets[indices[i][j]] # 排除自身化学键 if exclude_bonds: # 计算中心原子和目标原子的实际距离 actual_dist = struct.get_distance(center_idx, target_idx) if actual_dist < bond_threshold: continue # 排除同一磷酸基团内部的相互作用 if exclude_same_group: center_p = get_parent_p(struct, center_idx) target_p = get_parent_p(struct, target_idx) # 如果属于同一个P原子，则跳过 if center_p is not None and target_p is not None and center_p == target_p: continue valid_distances.append(dist) # 统计距离分布 if len(valid_distances) > 0: hist += np.histogram(valid_distances, bins=bins)[0] # 归一化处理 n_frames = len(structures) if total_volume > 0: avg_density = total_targets / (total_volume * n_frames) else: avg_density = 0 r = bins[:-1] + bin_width/2 # 分箱中心位置 rdf = np.zeros_like(r) for i in range(len(hist)): r_lower = bins[i] r_upper = bins[i+1] shell_vol = 4/3 * np.pi * (r_upper**3 - r_lower**3) expected_count = shell_vol * avg_density * total_centers / n_frames if expected_count > 0: rdf[i] = hist[i] / expected_count else: rdf[i] = 0 # 平滑处理 if len(rdf) > 5: window_length = min(11, len(rdf)//2*2+1) # 确保为奇数 rdf_smoothed = savgol_filter(rdf, window_length=window_length, polyorder=3) else: rdf_smoothed = rdf # 计算主要峰值位置 (1.5-3.0Å范围内) peak_info = {} mask = (r >= 1.5) & (r <= 3.0) if np.any(mask): peak_idx = np.argmax(rdf_smoothed[mask]) peak_pos = r[mask][peak_idx] peak_val = rdf_smoothed[mask][peak_idx] peak_info = {"position": peak_pos, "value": peak_val} else: peak_info = {"position": None, "value": None} return r, rdf_smoothed, peak_info def main(): # 解析命令行参数 parser = argparse.ArgumentParser(description=‘计算径向分布函数(RDF)’) parser.add_argument(‘system_name’, type=str, help=‘体系名称’) parser.add_argument(‘vasprun_file’, type=str, help=‘vasprun.xml文件路径’) parser.add_argument(‘–r_max’, type=float, default=8.0, help=‘最大距离(默认: 8.0Å)’) parser.add_argument(‘–bin_width’, type=float, default=0.05, help=‘分箱宽度(默认: 0.05Å)’) parser.add_argument(‘–skip’, type=int, default=5, help=‘跳过的离子步数(默认: 5)’) parser.add_argument(‘–output’, type=str, default=‘RDF_Results’, help=‘输出目录(默认: RDF_Results)’) args = parser.parse_args() # 创建输出目录 os.makedirs(args.output, exist_ok=True) os.makedirs(os.path.join(args.output, "RDF_Plots"), exist_ok=True) os.makedirs(os.path.join(args.output, "RDF_Data"), exist_ok=True) print(f"\n{'='*50}") print(f"Processing {args.system_name}: {args.vasprun_file}") print(f"{'='*50}") try: # 加载VASP结果 vr = Vasprun(args.vasprun_file, ionic_step_skip=args.skip) structures = vr.structures print(f"Loaded {len(structures)} frames") # 测试原子识别 test_struct = structures[0] atom_types = identify_atom_types(test_struct) print("\nAtom identification test (first frame):") print(f"P=O atoms: {len(atom_types['phosphate_oxygens']['P=O'])}") print(f"P-O atoms: {len(atom_types['phosphate_oxygens']['P-O'])}") print(f"P-OH atoms: {len(atom_types['phosphate_oxygens']['P-OH'])}") print(f"磷酸中的H (P-OH): {len(atom_types['phosphate_hydrogens'])}") print(f"水中的O: {len(atom_types['water_oxygens'])}") print(f"水中的H: {len(atom_types['water_hydrogens'])}") print(f"H₃O⁺中的O: {len(atom_types['hydronium_oxygens'])}") print(f"H₃O⁺中的H: {len(atom_types['hydronium_hydrogens'])}") print(f"氟离子: {len(atom_types['fluoride_atoms'])}") print(f"铝离子: {len(atom_types['aluminum_atoms'])}") # 定义RDF分组 rdf_groups = { "Phosphate_H_Bonds": [ (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P=O···H", "#1f77b4"), (lambda s: s["phosphate_oxygens"]["P-OH"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P-OH···H", "#ff7f0e"), (lambda s: s["phosphate_oxygens"]["P-O"], lambda s: s["water_hydrogens"] + s["hydronium_hydrogens"], "P-O···H", "#17becf"), (lambda s: s["phosphate_hydrogens"], lambda s: s["water_oxygens"] + s["hydronium_oxygens"], "P-OH···O", "#d62728"), ], "Hydronium_H_Bonds": [ (lambda s: s["hydronium_oxygens"], lambda s: s["water_hydrogens"] + s["phosphate_hydrogens"], "H3O+ O···H", "#9467bd"), (lambda s: s["hydronium_hydrogens"], lambda s: s["water_oxygens"], "H3O+ H···Ow", "#8c564b"), (lambda s: s["hydronium_hydrogens"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "H3O+ H···Op", "#e377c2"), ], "Water_Network": [ (lambda s: s["water_oxygens"], lambda s: s["water_hydrogens"], "Ow···Hw", "#2ca02c"), (lambda s: s["water_oxygens"], lambda s: s["hydronium_hydrogens"], "Ow···Hh", "#d62728"), ], "Fluoride_H_Bonds": [ (lambda s: s["fluoride_atoms"], lambda s: s["water_hydrogens"], "F···Hw", "#2ca02c"), (lambda s: s["fluoride_atoms"], lambda s: s["phosphate_hydrogens"], "F···Hp", "#d62728"), (lambda s: s["fluoride_atoms"], lambda s: s["hydronium_hydrogens"], "F···Hh", "#9467bd"), ], "Aluminum_Coordination": [ (lambda s: s["aluminum_atoms"], lambda s: s["water_oxygens"], "Al···Ow", "#1f77b4"), (lambda s: s["aluminum_atoms"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "Al···Op", "#ff7f0e"), (lambda s: s["aluminum_atoms"], lambda s: s["fluoride_atoms"], "Al···F", "#17becf"), ], "Phosphate_Phosphate_Interactions": [ (lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], lambda s: s["phosphate_oxygens"]["P=O"] + s["phosphate_oxygens"]["P-O"] + s["phosphate_oxygens"]["P-OH"], "All P-Oxygens", "#1f77b4", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P=O"], "P=O···P=O", "#ff7f0e", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P-O"], "P=O···P-O", "#2ca02c", True), (lambda s: s["phosphate_oxygens"]["P=O"], lambda s: s["phosphate_oxygens"]["P-OH"], "P=O···P-OH", "#d62728", True), (lambda s: s["phosphate_oxygens"]["P-O"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-O···P-OH", "#9467bd", True), (lambda s: s["phosphate_oxygens"]["P-OH"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-OH···P-OH", "#8c564b", True), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P=O"], "P-OH···P=O (H-bond)", "#e377c2", False), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P-O"], "P-OH···P-O (H-bond)", "#7f7f7f", False), (lambda s: s["phosphate_hydrogens"], lambda s: s["phosphate_oxygens"]["P-OH"], "P-OH···P-OH (H-bond)", "#bcbd22", False) ] } # 标题映射 title_map = { "Phosphate_H_Bonds": "Phosphate Hydrogen Bonding", "Hydronium_H_Bonds": "Hydronium Ion Hydrogen Bonding", "Water_Network": "Water Network Hydrogen Bonding", "Fluoride_H_Bonds": "Fluoride Ion Hydrogen Bonding", "Aluminum_Coordination": "Aluminum Coordination Environment", "Phosphate_Phosphate_Interactions": "Phosphate-Phosphate Interactions" } # 存储所有数据 system_data = { "rdf_results": {}, "peak_infos": {} } # 存储每个分组的最大y值 group_y_max = {group_name: 0 for group_name in rdf_groups.keys()} global_x_max = args.r_max # 计算所有RDF分组 for group_name, pairs in rdf_groups.items(): system_data["rdf_results"][group_name] = {} system_data["peak_infos"][group_name] = {} # 当前分组在当前体系中的最大y值 group_y_max_current = 0 for pair in pairs: # 根据元组长度决定参数 if len(pair) == 4: # (center_sel, target_sel, label, color) center_sel, target_sel, label, color = pair exclude_same = False elif len(pair) == 5: # (center_sel, target_sel, label, color, exclude_same) center_sel, target_sel, label, color, exclude_same = pair print(f"\nCalculating RDF for: {label}") try: r, rdf, peak_info = calculate_rdf( structures, center_sel, target_sel, r_max=global_x_max, bin_width=args.bin_width, exclude_bonds=True, bond_threshold=1.3, exclude_same_group=exclude_same ) system_data["rdf_results"][group_name][label] = (r, rdf, color) system_data["peak_infos"][group_name][label] = peak_info # 更新当前分组在当前体系中的最大y值 if len(rdf) > 0: current_max = np.max(rdf) if current_max > group_y_max_current: group_y_max_current = current_max # 打印峰值信息 if peak_info["position"] is not None: print(f" Peak for {label}: {peak_info['position']:.3f} A (g(r) = {peak_info['value']:.2f})") else: print(f" No significant peak found for {label} in 1.5-3.0 A range") except Exception as e: print(f"Error calculating RDF for {label}: {str(e)}") system_data["rdf_results"][group_name][label] = (np.array([]), np.array([]), color) system_data["peak_infos"][group_name][label] = {"position": None, "value": None} # 更新该分组的全局最大y值 if group_y_max_current > group_y_max[group_name]: group_y_max[group_name] = group_y_max_current # 为每个分组添加15%的余量 for group_name in group_y_max: group_y_max[group_name] = group_y_max[group_name] * 1.15 print(f"\nGroup-wise y-axis maximum values:") for group_name, y_max in group_y_max.items(): print(f"{group_name}: {y_max:.2f}") # 生成图表 print(f"\nGenerating plots for {args.system_name}") for group_name, group_data in system_data["rdf_results"].items(): print(f"\nGenerating plot for {args.system_name} - {group_name}") fig, ax = plt.subplots(figsize=(10, 7)) # 绘制所有RDF曲线 for label, (r, rdf, color) in group_data.items(): if len(r) > 0 and len(rdf) > 0: ax.plot(r, rdf, color=color, label=label, alpha=0.9, linewidth=2.5) # 应用统一坐标尺度 ax.set_xlim(0, global_x_max) # 为相同类型的图表设置统一的y轴范围 if group_y_max[group_name] > 0: ax.set_ylim(0, group_y_max[group_name]) else: ax.set_ylim(0, 5) # 图表装饰 ax.set_xlabel('Radial Distance (A)', fontweight='bold') ax.set_ylabel('g(r)', fontweight='bold') # 添加体系名称到标题 ax.set_title(f"{args.system_name}: {title_map[group_name]}", fontsize=16, pad=15) # 图例布局 ax.legend(ncol=1, loc='best', framealpha=0.95) # 添加网格 ax.grid(True, linestyle='--', alpha=0.7) # 添加氢键区域标记（1.5-2.5Å） ax.axvspan(1.5, 2.5, alpha=0.1, color='green') plt.tight_layout() filename = os.path.join(args.output, "RDF_Plots", f"RDF_{args.system_name}_{group_name}.png") plt.savefig(filename, bbox_inches='tight', dpi=300) print(f"Saved plot: {filename}") plt.close() # 保存RDF数据 print(f"\nSaving RDF data for {args.system_name}") system_dir = os.path.join(args.output, "RDF_Data", args.system_name) os.makedirs(system_dir, exist_ok=True) # 保存峰值信息 peak_info_path = os.path.join(system_dir, f"Peak_Positions_{args.system_name}.csv") with open(peak_info_path, 'w', newline='', encoding='utf-8') as f: writer = csv.writer(f) writer.writerow(["Group", "Interaction", "Peak Position (A)", "g(r) Value"]) for group_name, peaks in system_data["peak_infos"].items(): for label, info in peaks.items(): if info["position"] is not None: writer.writerow([group_name, label, f"{info['position']:.3f}", f"{info['value']:.3f}"]) else: writer.writerow([group_name, label, "N/A", "N/A"]) print(f"Saved peak positions: {peak_info_path}") # 保存所有RDF曲线数据 for group_name, group_results in system_data["rdf_results"].items(): group_dir = os.path.join(system_dir, group_name) os.makedirs(group_dir, exist_ok=True) for label, (r, rdf, color) in group_results.items(): if len(r) > 0 and len(rdf) > 0: # 创建安全的文件名 safe_label = label.replace(" ", "_").replace("/", "_").replace("=", "_") safe_label = safe_label.replace("(", "").replace(")", "").replace("$", "") safe_label = safe_label.replace("+", "p").replace(" ", "_") filename = f"RDF_{args.system_name}_{group_name}_{safe_label}.csv" filepath = os.path.join(group_dir, filename) # 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