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📄 xmdview.htm

📁 一个很好的分子动力学程序
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<HTML><HEAD>   <TITLE>XMDVIEW Documetation</TITLE></HEAD><BODY BGCOLOR=white><h3 align=center>XMDVIEW</h3>This program runs under X Windows on Linux, anddisplays <B><TT>COR</TT></B> files in three dimensions.  You muststart the program with the command<CENTER><BR><B><TT><font color="blue">xmdview inputfile</font></TT></B></CENTER>where <B><TT>inputfile</TT></B> is the name of the desired input file.  Valid types of input files are <B>cor</B>, <B>rcv</B>, and <B>xyz</B> files.<P><B><TT>XMDVIEW</TT></B> can be used <i>from</i> Marigold (that is, when you are sitting in front of Marigold),if you run it on a Linux machine.  In other words, if you sit at Marigold andlog into a Linux computer, you can run <B><TT>XMDVIEW</TT></B>on the Linux computer and view the output on Marigold.<BR>The way to do this is to run <B><TT>XMDVIEW</TT></B>with the following command:<center><font color="blue"><B><TT>xmdview -display Marigold:0.0  output.cor</TT></B></font></center>This tells the Linux computer to run <B><TT>XMDVIEW</TT></B>but to display the output on Marigold.The program displays a menubar and toolbar across the top of the screen, from which commands will be activated.  The 4 menus (in blue) and their submenus are: <BR><B><FONT SIZE=+1>Menus</FONT></B><table><tr><td><font color="blue"><B>File</B></font></td></tr><tr><td><B>Open</B></td><td>Open a new file.</td></tr><tr><td><B>Print</B></td><td>Print the current selection to a PostScript file.</B></td><tr><td><B>Quit</B></td><td>Quit the program.</td></tr><tr><td><font color="blue"><B>Options</B></font></td></tr><tr><td><B>Reset Increments</B></td><td>Reset all increments to the default values:<UL><LI>Rotations:  5 degree increments<LI>Moves:  1 Angstroms (1e-8 cm) increments<LI>Zoom: Magnification of 1.0<LI>Atom Size: 0.1 Angstroms (0.1e-8 cm) radius<LI>Atom Center Size: 0.0 percent of atom radius<LI>Atom Center Position: center of atom</UL></td></tr><tr><td><B>Set Rotation Increment</B></td><td>Set (in degrees) by how much the atoms will be rotated each timea rotation command is activated.</td></tr><tr><td><B>Set Move Increment</B></td><td>Set (in centimeters) by how much the atoms will move each timea move command is activated.</td></tr><tr><td><B>Set Zoom Increment</B></td><td>Set by how much the magnification will change each time a zoom command is activated.</td></tr><tr><td><B>Set Atom Increment</B></td><td>Set (in centimeters) by how much the atom radius will change each time a "change atom size" command is activated.</td></tr><tr><td><B>Set Atom Center Size</B></td><td>Set (as a percentage of actual atom radius) how large to draw a whitecircle inside the atoms on the screen.</td></tr><tr><td><B>Set Atom Center Position</B></td><td>Set (as a percentage of actual atom radius) where to draw the whitecircle inside the atom.  For example "0 0" means to in the actual centerof each atom, while "33 33" means to draw circles with centers about 1/3of the atom radius to the right and above the actual atom center.</td></tr><tr><td><B>Atom Numbers</B></td><td>Display the actual atom numbers on top of the points or circles drawn for the atoms.</td></tr><tr><td><B>Stereo Vision</B></td><td>Display the atoms in Stereo Vision format for 3D viewing.</td></tr><tr><td><B>Hide Atoms</B></td><td>When selected, any atoms that are clicked on will be removedfrom the screen (hidden) until a "Show All Atoms" command is recieved.</td></tr><tr><td><B>Show All Atoms</B></td><td>Show all atoms, including any that were previously hidden from viewingby the Hide Atoms command.</td></tr><tr><td><B>Goto Step</B></td><td>Go to a certain step (or the nearest) in the INPUT file.</td></tr><tr><td><font color="blue"><B>Filters</B></font></td></tr><tr><td><B>Filtngh</B></td><td>Not yet operational.</td><tr><tr><td><font color="blue"><B>Help</B></font></td></tr><tr><td><B>Topics</B></td><td>Lists all of the quick key combinations for using the keyboardto activate commands in XMDVIEW.</td></tr><tr><td><B>About</B></td><td>Provides the version information and name of the program authors.</td></tr></table><BR>The toolbar contains buttons which activate commands when clicked on.  Someof the buttons can be held to repeatedly activate their commands. &nbsp;&nbsp; The available buttons are: <BR><B><FONT SIZE=+1>Buttons</FONT></B><table><tr><td><B>[|<<]</B></td><td>Goto the First Step in the INPUT file.</td></tr><tr><td><B>[<]</B></td><td>Goto the Previous Step in the INPUT file.</td></tr><tr><td><B>[>]</B></td><td>Goto the Next Step in the INPUT file.</td></tr><tr><td><B>[>>|]</B></td><td>Goto the Last Step in the INPUT file.</td></tr><tr><td><B>[RES]</B></td><td>Restore all rotations, moves, zooms, and size changesto the default values.  Also resets the atom type to Points.</td></tr><tr><td><B>[Rt<]</B></td><td>Rotate Left.</td></tr><tr><td><B>[Rt>]</B></td><td>Rotate Right.</td></tr><tr><td><B>[Rt+]</B></td><td>Rotate Up.</td></tr><tr><td><B>[Rt-]</B></td><td>Rotate Down.</td></tr><tr><td><B>[Mv<]</B></td><td>Move Left.</td></tr><tr><td><B>[Mv>]</B></td><td>Move Right.</td></tr><tr><td><B>[Mv+]</B></td><td>Move Up.</td></tr><tr><td><B>[Mv-]</B></td><td>Move Down.</td></tr><tr><td><B>[Zm+]</B></td><td>Zoom In.</td></tr><tr><td><B>[Zm-]</B></td><td>Zoom Out.</td></tr><tr><td><B>[At+]</B></td><td>Make the Atoms appear Larger.</td></tr><tr><td><B>[At-]</B></td><td>Make the Atoms appear Smaller.</td></tr><tr><td><B>[Points/Circles]</B></td><td>This button toggles between drawing the atoms aspoints or as circles.  When the button reads <B>Points</B>clicking on it will redraw the atoms as points; when thebutton reads <B>Circles</B> clicking on it will draw atomsas circles.</td></tr></table><BR>In addition to the buttons, there is an information windowwhich displays:<BR><B><FONT SIZE=+1>On-Screen Information</FONT></B><table><tr><td><B>[FILE:]</B></td><td>The name of the INPUT file.</TT></td></tr><tr><td><B>[STEP:]</B></td><td>The current step in the INPUT file.</td></tr><tr><td><B>[RUN:]</B></td><td>The run number of the INPUT file.</td></tr><tr><td><B>[BOUND COND:]</B></td><td>The free surface/repeating boundary conditions for the current file.  Note that 1 stands for a repeating boundary, while 0 standsfor a free surface.  So, 0,1,0 would mean free surfaces in the X and Zdirections, and a repeating boundary in the Y direction.</td></tr><tr><td><B>[BOX SIZE:]</B></td><td>The size, in Angstroms, of the box.</td></tr><tr><td><B>[PARTICLES:]</B></td><td>The total number of particles.</td></tr><tr><td><B>[ORIENTATION:]</B></td><td>The current orientation axes of the partile array.</td></tr><tr><td><B>[XCEN:]</B></td><td>The current horizontal center (in centimeters) of the screen. A value of 0 is the actual center of the screen.</td></tr><tr><td><B>[YCEN:]</B></td><td>The current vertical center (in centimeters) of the screen.  A value of0 is the actual center of the screen.</td></tr><tr><td><B>[ZOOM:]</B></td><td>The current magnification of the atoms.  The initial (default)magnification is 1, but in order to clearly see atom numbersa zoom of around 4 is usually preferable.</td></tr><tr><td><B>[ATOM:]</B></td><td>The drawing radius of the atoms.  The initial (default)radius is 1.</td></tr><tr><td><B>[PNUM:]</B></td><td>The atom number of the <B>Selected Particle</B>, whichcan be chosen by left-clicking on any atom on the screen.</td></tr><tr><td><B>[TYPE:]</B></td><td>The atom type of the <B>Selected Particle</B>.</tr><tr><td><B>[POS:]</B></td><td>The position, in angstroms, of the <B>Selected Particle</B>.</td></tr><tr><td><B>[NNUM:]</B></td><td>The atom number of the <B>Neighbor Particle</B>, which can be chosen by right-clicking on any atom on the screen.</td></tr><tr><td><B>[TYPE:]</B></td><td>The atom type of the <B>Neighbor Particle</B>.</tr><tr><td><B>[POS:]</B></td><td>The position, in angstroms, of the <B>Neighbor Particle</B>.</td></tr><tr><td><B>[SEP:]</B></td><td>The distance, in angstroms, between the <B>Selected Particle</B> and the <B>Neighbor Particle</B>.</td></tr></table></body></html>

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