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PVOX-matlab读取文件码

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function varargout = open_file(varargin)

% OPEN_FILE M-file for open_file.fig

% OPEN_FILE, by itself, creates a new OPEN_FILE or raises the existing

% singleton*.

% H = OPEN_FILE returns the handle to a new OPEN_FILE or the handle to

% the existing singleton*.

% OPEN_FILE('CALLBACK',hObject,eventData,handles,...) calls the local

% function named CALLBACK in OPEN_FILE.M with the given input arguments.

% OPEN_FILE('Property','Value',...) creates a new OPEN_FILE or raises the

% existing singleton*. Starting from the left, property value pairs are

% applied to the GUI before open_file_OpeningFunction gets called. An

% unrecognized property name or invalid value makes property application

% stop. All inputs are passed to open_file_OpeningFcn via varargin.

% *See GUI Options on GUIDE's Tools menu. Choose "GUI allows only one

% instance to run (singleton)".

% See also: GUIDE, GUIDATA, GUIHANDLES

% Edit the above text to modify the response to help open_file

% Last Modified by GUIDE v2.5 11-Jul-2005 11:24:39

% Begin initialization code - DO NOT EDIT

gui_Singleton = 1;

gui_State = struct('gui_Name', mfilename, ...

'gui_Singleton', gui_Singleton, ...

'gui_OpeningFcn', @open_file_OpeningFcn, ...

'gui_OutputFcn', @open_file_OutputFcn, ...

'gui_LayoutFcn', [] , ...

'gui_Callback', []);

if nargin && ischar(varargin{1})

gui_State.gui_Callback = str2func(varargin{1});

end

if nargout

[varargout{1:nargout}] = gui_mainfcn(gui_State, varargin{:});

else

gui_mainfcn(gui_State, varargin{:});

end

% End initialization code - DO NOT EDIT

%% --- Executes just before open_file is made visible --- %%

function open_file_OpeningFcn(hObject, eventdata, handles, varargin)

% initialize flags and pathnames

global ParsecData WFNData PguiData

global datFlag outFlag outfilename outpathname datfilename datpathname rsdft_flag;

if(strcmp(PguiData.workingDir,' '))

datFlag = 0;

outFlag = 0;

else

datFlag = 1;

outFlag = 1;

end

outfilename = ' ';

outpathname = PguiData.workingDir;

datfilename = ' ';

datpathname = PguiData.workingDir;

ParsecData.valid = false;

WFNData.valid = false;

% Choose default command line output for open_file

handles.output = hObject;

% Update handles structure

guidata(hObject, handles);

global pvoxView;

pvoxView.open = handles;

%% --- Outputs from this function are returned to the command line --- %%

function varargout = open_file_OutputFcn(hObject, eventdata, handles)

% varargout cell array for returning output args (see VARARGOUT);

% Get default command line output from handles structure

varargout{1} = handles.output;

%% --- Executes on button press in pushbutton_out --- %%

function pushbutton_out_Callback(hObject, eventdata, handles)

global outfilename outpathname outFlag datFlag datpathname datfilename PguiData rsdft_flag;

% Open uigetfile window

%[filename,pathname, filter] = uigetfile([PguiData.dir '*.out']);

if (datFlag == 1)

[filename,pathname, filter] = uigetfile([datpathname '*.out']);

else

[filename,pathname, filter] = uigetfile('*.out');

end

rsdft_flag = 0;

% If valid set path variable

if (filter ~= 0)

outfilename = filename;

outpathname = pathname;

set(handles.out, 'String', [outpathname outfilename]);

outFlag = 1;

rsdft_string = outfilename(1:5);

if(rsdft_string == 'rsdft')

rsdft_flag = 1;

end

if(rsdft_flag == 1)

% Attempt to guess rsdft .dat file

try

guess = outfilename(6:length(outfilename));

guess = guess(1:length(guess)-3);

guess = ['wfn' guess 'dat'];

test = dir([outpathname guess]);

if(strcmp(test.name,guess))

datpathname = outpathname;

datfilename = guess;

set(handles.dat, 'String', [datpathname datfilename]);

datFlag = 1;

elseif(strcmp(test.name,[outpathname guess]))

datpathname = outpathname;

datfilename = guess;

set(handles.dat, 'String', [datpathname datfilename]);

datFlag = 1;

end

else

% Attempt to guess parsec .dat file

try

guess = outfilename(7:length(outfilename));

guess = guess(1:length(guess)-3);

guess = ['wfn' guess 'dat'];

test = dir([outpathname guess]);

if(strcmp(test.name,guess))

datpathname = outpathname;

datfilename = guess;

set(handles.dat, 'String', [datpathname datfilename]);

datFlag = 1;

elseif(strcmp(test.name,[outpathname guess]))

datpathname = outpathname;

datfilename = guess;

set(handles.dat, 'String', [datpathname datfilename]);

datFlag = 1;

end

function out_Callback(hObject, eventdata, handles)

%% --- Executes during object creation, after setting all properties --- %%

function out_CreateFcn(hObject, eventdata, handles)

% Set color of edit box

if ispc

set(hObject,'BackgroundColor','white');

else

set(hObject,'BackgroundColor',get(0,'defaultUicontrolBackgroundColor'));

end

%% --- Executes on button press in pushbutton_dat --- %%

function pushbutton_dat_Callback(hObject, eventdata, handles)

global datfilename datpathname datFlag outFlag outpathname rsdft_flag;

% Open uigetfile window

if (outFlag == 1)

[filename,pathname, filter] = uigetfile([outpathname '*.dat']);

else

[filename,pathname, filter] = uigetfile('*.dat');

end

% If valid set path variable

if ( filter ~= 0 )

datfilename = filename;

datpathname = pathname;

set(handles.dat, 'String', [datpathname datfilename]);

datFlag = 1;

end

function dat_Callback(hObject, eventdata, handles)

%% --- Executes during object creation, after setting all properties --- %%

function dat_CreateFcn(hObject, eventdata, handles)

% Set color of edit box

if ispc

set(hObject,'BackgroundColor','white');

else

set(hObject,'BackgroundColor',get(0,'defaultUicontrolBackgroundColor'));

end

%% --- Executes on button press in OK --- %%

function OK_Callback(hObject, eventdata, handles)

global datFlag outFlag;

global outfilename outpathname;

global datfilename datpathname;

global rsdft_flag;

% Open data if pathnames are valid

if ((datFlag == 1) & (outFlag == 1))

% Set GUI objects inactive

set(hObject,'Enable','inactive');

set(handles.out,'Enable','off');

set(handles.dat,'Enable','off');

set(handles.pushbutton_out,'Enable','off');

set(handles.pushbutton_dat,'Enable','off');

set(hObject,'String','Please Wait...');

drawnow;

if(rsdft_flag == 0)

[newParsecData, newWFNData, D_valid, W_valid] = readOutput([outpathname outfilename], [datpathname datfilename]);

if (~D_valid || ~min(W_valid))

[newParsecData, newWFNData, D_valid, W_valid] = readOutput_rsdft([outpathname outfilename], [datpathname datfilename]);

end

else

[newParsecData, newWFNData, D_valid, W_valid] = readOutput_rsdft([outpathname outfilename], [datpathname datfilename]);

if (~D_valid || ~min(W_valid))

[newParsecData, newWFNData, D_valid, W_valid] = readOutput([outpathname outfilename], [datpathname datfilename]);

end

%if pvox is closed exit gracefully

global pvoxView;

if pvoxView.closed

return;

end

% If valid input, Initialize pvox

if (D_valid && min(W_valid) )

global PguiData Phandles Ptoolbar ParsecData WFNData;

% If a data set is open

if PguiData.open_dataset

% Clear open data set

clear global ParsecData WFNData

global ParsecData WFNData pvoxM1d pvoxM2d pvoxM3d pvoxMslice pvoxMdos pvoxView

try

atom = pvoxView.atom;

close(atom.figure1);

%drawnow;

%ParsecAtomView;

end

try

iter = pvoxView.iter;

close(iter.figure1);

%drawnow;

%ParsecIterationView;

end

% Reset view specific variables

pvoxM1d.init=0;

pvoxM2d.init=0;

pvoxM3d.init=0;

pvoxMdos.init=0;

pvoxMslice.init=0;

ParsecData = newParsecData;

WFNData = newWFNData;

% Redraw current view

switch PguiData.mode

case 'M1d'

M1d_init;

update_M1d('everything');

case 'M2d'

M2d_init;

update_M2d('everything');

case 'M3d'

M3d_init;

update_M3d('everything');

case 'Mdos'

Mdos_init;

update_Mdos('everything');

case 'Mslice'

Mslice_init;

update_Mslice('everything');

end

click_reset;

else

ParsecData = newParsecData;

WFNData = newWFNData;

PguiData.open_dataset=1;

% Enable menus and toolbar

set(Phandles.menu_1d,'Enable','on');

set(Phandles.menu_2d,'Enable','on');

set(Phandles.menu_3d,'Enable','on');

set(Phandles.menu_dos,'Enable','on');

set(Phandles.menu_preferences,'Enable','on');

set(Phandles.menu_slice,'Enable','on');

set(Phandles.menu_print,'Enable','on');

set(Phandles.menu_capture,'Enable','on');

set(Phandles.axes1,'Visible','on');

set(Ptoolbar.print,'Enable','on');

set(Ptoolbar.capture,'Enable','on');

set(Ptoolbar.zoomin,'Enable','on');

set(Ptoolbar.reset,'Enable','on');

set(Ptoolbar.rotate,'Enable','on');

set(Ptoolbar.colorbar,'Enable','on');

set(Ptoolbar.AtomView,'Enable','on');

set(Ptoolbar.IterationView,'Enable','on');

set(Ptoolbar.M1d,'Enable','on');

set(Ptoolbar.M2d,'Enable','on');

set(Ptoolbar.M3d,'Enable','on');

set(Ptoolbar.Mdos,'Enable','on');

set(Ptoolbar.Mslice,'Enable','on');

% Load 2D view of potential - default

PguiData.graph='pot';

modeswitch_M2d(Phandles);

end

% Determine Window Title

n=size(ParsecData.typeNum);

string='pvox _';

for m=(1: (n(2)) )

string = strcat( string, mat2str(ParsecData.typeNum(m)), ParsecData.typeName(m,:), '_' );

end

set(Phandles.figure1,'Name',string);

% Save to open recent list;

PguiData.recent_out = {};

PguiData.recent_dat = {};

% Read in recent file list

try

recent = fopen('pTemp/recent.dat','r');

i = 1;

file_name = fgetl(recent);

while (file_name ~= -1)

PguiData.recent_out{i} = file_name;

file_name = fgetl(recent);

PguiData.recent_dat{i} = file_name;

file_name = fgetl(recent);

if (strcmp(PguiData.recent_out{i},[outpathname outfilename]) && strcmp(PguiData.recent_dat{i},[datpathname datfilename]))

PguiData.recent_out{i} = 'ERASE'; PguiData.recent_dat{i} = 'ERASE';

end

i = i 1;

end

fclose(recent);

end

% Add escape character to forward slashes

outname = [outpathname outfilename];

datname = [datpathname datfilename];

i = 1;

while (i < size(outname,2))

if (outname(i) == '\')

outname = [outname(1:i) '\' outname(i 1:size(outname,2))];

i = i 1;

end

i = i 1;

end

i = 1;

while (i < size(datname,2))

if (datname(i) == '\')

datname = [datname(1:i) '\' datname(i 1:size(datname,2))];

i = i 1;

end

i = i 1;

end

% Write new list back to file

recent = fopen('pTemp/recent.dat','w');

fprintf(recent,[outname '\n']);

fprintf(recent,[datname '\n']);

list_size = size(PguiData.recent_out,2);

if (list_size > 10)

list_size = 10;

end

for i = 1:list_size

if (~strcmp(PguiData.recent_out{i},'ERASE'))

fprintf(recent,[PguiData.recent_out{i} '\n']);

fprintf(recent,[PguiData.recent_dat{i} '\n']);

end

% Change permissions on file

fclose(recent);

[str,maxsize,endian] = computer;

if (~strcmp(str,'PCWIN'))

[s,w] = unix('chmod 660 pTemp/*');

end

%change current directory

PguiData.workingDir = outpathname;

else % Error reading input

if (~D_valid)

uiwait(errordlg('Error opening parsec/rsdft.out','ERROR'));

end

if (~W_valid(1))

uiwait(errordlg('Error in wfn.dat: Cannot read format','ERROR'));

elseif (~W_valid(2))

uiwait(errordlg('Error in wfn.dat: Unkown Symmetry Found','ERROR'));

elseif (~W_valid(3))

uiwait(errordlg('Error in wfn.dat: error reading potential and charge density','ERROR'));

elseif (~W_valid(4))

uiwait(errordlg('Error in wfn.dat: error reading wavefunctions','ERROR'));

elseif (~W_valid(5))

uiwait(errordlg('Error in wfn.dat: error creating mesh grid','ERROR'));

end

close(handles.figure1);

end

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