APDL Eductation Resources

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/***************************************************************************\ * * * !MoleDraw, * * * * Molecular DTP, * * * * version 0.239D (21-May-96), * * * * © Simon Kilvington, 1993-96 * * * \***************************************************************************/ MoleDraw is an object based drawing program orientated towards producing diagrams of chemical structures. It allows you to easily draw pictures of molecules which can then be exported as Draw files to other applications. To ease the transfer of data between MoleDraw and other applications it supports the new RISC OS global clipboard. This allows you to cut, or copy, data from one application and paste it into another, all at the touch of a couple of keys. Compatibility ============= MoleDraw has only been tested under RISC OS 3.10. It should be compatible with all versions of RISC OS from 3.00 onwards, but it will not work under earlier versions. MoleDraw requires Acorn's DrawFile module. Overview ======== The basic principle behind creating drawings in MoleDraw is very much like 'Draw'. That is, you choose an object from the toolbox, or from the menu if you don't like toolboxes, then position it on the drawing. Once objects have been added to the drawing they may be selected and then moved, rotated, grouped together, etc. The main difference between MoleDraw and Draw is that the objects used in MoleDraw have been chosen to allow chemical structures to be quickly and easily drawn. MoleDraw also knows about atoms and bonds and uses these concepts to not only ease the production of neater drawings, but also to allow you to build connection tables from your diagrams of chemical structures. The connection tables can be saved as SMILES strings, these are a popular and simple way of describing the connectivity in chemical structures as a one dimensional string of characters. They are described in the file '!MoleDraw.docs.SMILES'. Although MoleDraw knows about bonds and atoms it allows you to draw any structure you want, however chemically unreasonable it may be. The philosophy is "you know what you are doing" and so it does not impose any constraints on what you can draw. Silly structures can even be exported as silly SMILES strings, although these will not be accepted as input to the 2D->3D/3D->2D converter that will be my next project. MoleDraw's toolbox contains the following tools, each of which may also be accessed from the main menu. Their use is described below. +-------------------+-------------------+ | Bond | Select | +-------------------+-------------------+ | Dashed bond | Erase | +-------------------+-------------------+ | Wedge | Label | +-------------------+-------------------+ | Dashed wedge | Caption | +-------------------+-------------------+ | Thick bond | Arrows (menu) | +-------------------+-------------------+ | Thick dashed bond | Orbitals (menu) | +-------------------+-------------------+ | Wiggly bond | Objects (menu) | +-------------------+-------------------+ | Chain | Reflected chain | +-------------------+-------------------+ | 3 atom ring | 4 atom ring | +-------------------+-------------------+ | 5 atom ring | 6 atom ring | +-------------------+-------------------+ | 7 atom ring | 8 atom ring | +-------------------+-------------------+ | Chair | Reflected chair | +-------------------+-------------------+ | Cyclopentadiene | Benzene | +-------------------+-------------------+ The toolbox icons may be quite big in small screen modes, ie 12 (640x256 pixels), 27 (640x480) etc. This is because I use mode 39 (896x352) which has a fairly large screen area. Mode 31 (800x600) is also quite nice, and you get the hi-res icons. Using bond and ring tools ========================= Firstly use the 'Style' menu to choose the colour, line width etc that you want your new object to have. The description of the 'Style' menu below explains exactly what is effected by the 'Line width', 'Bold width' etc. Once you have decided on a style choose the object type you want to add to the drawing either from the toolbox or the 'Enter' menu. To add an object to the drawing first click with 'select' where you want the object to appear. The position of the object will be shown as a light blue outline which moves as you move the mouse. Once the object is in the desired position click again with 'select' to add it. You may click with 'adjust' at this point instead to move the position of the initial click and start entering the object again. Pressing the 'Escape' key at any point will abandon the entering process. From the 'Tools' menu you may select 'Fixed lengths' and/or 'Fixed angles'. These restrict the size and orientation of the objects and allow you to ensure that all your molecules turn out the same size. Note that moving the mouse when entering 'Chain' objects changes the number of bonds to be added, not the length of the bonds which is always the 'Fixed' bond length. Even if 'Fixed lengths' and/or 'Fixed angles' are selected if your last mouse click when entering a bond is over an atom the bond will end at that atom. This applies to rings too, and so polycyclic structures can quite easily be constructed. The 3, 4, 5, 6, 7 and 8 atom ring tools can be used to produce aromatic rings, ie with a circle drawn in the middle of them. To get aromatic rings hold down 'Shift' when you first click with 'select', or if you subsequently click with 'adjust'. At its closest point, the circle will be one and a half times the bond spacing away from the bonds that form the ring. When a new bond is aligned on top of an existing single bond it will become a double bond, doubles will become triples, and triples will go back to singles again. This only happens for the single bond tools. The rings, the chains, and the chairs will not increase the bond order of existing bonds they overlap. The program places an atom at the end of each bond, these can not be seen but may later have a label added to them, or be output as a connection table in the form of a SMILES string. Using tools with a menu ======================= The 'Arrows', 'Orbitals' and 'Objects' tools each have a menu of objects associated with them. Before you can use one of these tools you must choose from its menu which object you want to enter. To display the tool's menu either click with 'menu' or double click with 'select' on the toolbox icon, or use the 'Enter' menu. Once an object is chosen from a tool's menu it will be used each time the tool is used. Once an object has been associated with the tool proceed as before to add it to the drawing, ie click with 'select' initially, move the mouse to position the object correctly, and click with 'select' again to add it. As before, 'adjust' can be used to reposition the object's starting point, and 'Escape' abandons the process. Note: when entering objects they are drawn as outlines to speed up the screen update. However, when entering orbitals there may be some doubt as to which lobe will be filled and which will be clear. If there is any doubt the lobe closest to the mouse pointer will be the one coloured in. Atom labels =========== To add a label to an atom choose the label tool from the toolbox and click with 'select' over the appropriate atom. A dialogue box will open allowing you to edit the atom's label. Atoms may be labelled with either a dot, eg to highlight the position of an atom between two double bonds, or with some text. The top left part of the dialogue box allows you to decide which you would prefer. If you choose a dot the rest of the dialogue box is ignored, so just click on 'OK' to add the dot to the drawing. The radius of the dot is about a third of the label font size. If you choose to label your atom with text the other two areas of the dialogue box need to be set up. Firstly the text itself can be entered. Two characters have special meanings when entering the text for labels, these are '^' which causes the next character to be superscripted, and '_' which subscripts the next character. So typical label texts might be 'H_2N', 'COO^-', or even 'CO_2^-'. The final section of the label dialogue box deals with the position of the text relative to the atom. 'Left', 'Right', and 'Centre' mean that the leftmost, rightmost, or central character in the label should be placed at the atom's position. 'Above' and 'Below' mean the label text is stacked vertically above, or below, the atom. If you delete the text of an atom label and then click on the 'OK' button the label will be deleted. While 'Label' is the selected tool the 'Style' menu can be used to alter the font type, size and colour used to label atoms. If an atom is already labelled and you edit it with the label dialogue box the existing font style, size and colour will be retained. To force a label to adopted the new settings you should first select it and then use the 'Style' menu to alter it. Alternatively you can delete it, either with the 'Erase' tool or by deleting its text using the label dialogue box, and then re-create it in the new style. Note: only one font can be used per label. However it may sometimes be necessary to use a mix of Greek and Roman letters in an atom label. To overcome this problem there are two fonts available, TimesGR and HelveticaGR, that combine both Greek and Roman characters. These were designed by the Archimedes Club of Athens and are public domain. The '!Chars' application comes in handy here too! If the fonts were not included with this program they are available via anonymous ftp from HENSA, ('micros.hensa.ac.uk' - look for 'GREEKFONTS' in the index), or from me if you do not have access to the internet. Captions ======== To add a caption to your drawing choose the caption tool and click with 'select' where you want the caption to start. Alternatively you may click with 'select' within an existing caption, this will allow you to alter its text. Characters typed on the keyboard will be added to the caption. As is usual the cursor keys may be used to move about in the text. Holding down 'Ctrl' while pressing the left or right cursor key will move to the start or the end of the text. 'Shift' and the left or right cursor key moves the caret to the start of the previous or next word. The 'Copy' key will delete the character in front of the caret, and 'Delete' or backspace will delete the character behind it. The main menu will change into the captions menu while a caption is being edited. This has options to allow you to change the font, the colour of the text etc. See the menu section below for full details. To finish editing a caption and to add it to the drawing either choose 'Finish' from the caption menu or press 'Return'. As you may have realised this means captions may only contain a single line of text. This should be enough for most purposes as MoleDraw is designed for drawing diagrams, not writing essays. However, if you feel this is a major omission please let me know. I am a democracy so if the will of the people is for multiline captions they will (probably) be implemented. Pressing 'Escape' or choosing 'Abandon' from the menu at any point will return the caption to its original state, ie before you started editing it. Note: you may click with 'select' somewhere within the caption you are currently editing, this will move the caret to the character position closest to the mouse. If you click outside the current caption, the current caption will be added to the drawing (as if 'Finish' had been chosen) and a new caption will be started at the mouse position (or, if there is one, the caption under the mouse will be edited). Erase tool ========== The 'Erase' tool will delete whatever it is clicked over. Be careful, groups count as a single object! The only time this does not apply is if the tool is clicked over a bond or an atom. In this case only that bond or atom is removed, even if it is part of a group. When an atom is deleted, all bonds to it are also deleted. Select mode =========== When in select mode existing objects may be selected and subsequently edited. To select an object click with 'select' somewhere within it, it will be highlighted by having a red box drawn around it, and any previously selected objects will be unselected. To add an object to the current selection, or to remove a selected object from the selection, click on it with 'adjust'. By double clicking with 'select' it is possible to burrow through a stack of objects to select ones at the bottom. Finally objects may be selected/unselected by using 'select' or 'adjust' to drag out a box around them. In other words it works in exactly the same way Draw does. Once you have made a selection of one or more objects it may be edited in a number of ways. The selection can be moved by dragging from within one of the objects, all the selected objects will be moved by the same amount. Rotation and resizing of the selected objects is also possible by dragging either the top right or bottom right selection box 'ear'. Again it works in exactly the same way Draw does. (This is the beauty of having a windowing system with a consistent user interface, once you know how to work one program all similar ones are easy). You may cancel a move, rotate, or resize action at any time while you are dragging the mouse by pressing the Escape key. The selection can be acted upon with the 'Edit' menu. This allows you to, amongst other things, group and ungroup objects, rotate and scale them by specific amounts, and flip them horizontally and vertically. The 'Edit' menu also gives you access to clipboard operations. See the Menus section below for full details. The selection can also be altered with the 'Style' menu. This effects how objects appear on the drawing, their colour, font styles etc. Changing a particular item in the 'Style' menu will alter all relevant objects in the selection, eg changing the font will effect label and caption objects in the current selection but will not effect anything else (as they have no text in them). See the Menus section below for a description of all the style items. Notes: Holding down the 'Shift' key while clicking with 'select' over a double bond will alter the positions of the two bonds that form it. They will cycle between the following three cases: ------ C------C -> C======C -> C------C ------ If one molecule is moved, pasted etc, so its atoms overlap another molecule's atoms the overlapping atoms and bonds will be combined into single objects. If two overlapping atoms both have labels the furthest forward label will be kept (use the 'Edit->Front' menu option to bring an object to the front of the drawing). For overlapping bonds the bond with the highest bond order is kept. If both bonds have the same bond order the furthest forward bond is kept. When a molecule is rotated the text that forms its atom labels will be kept horizontal. Resizing an atom label will alter the size of its rubout box but the text will stay at the same point size. If the label box is made too small some, or all, of the text may not be displayed. When another tool is chosen the current selection will be unselected. Menus ===== Note: the close buttons of dialogue boxes act as 'Cancel' buttons, ie when clicked on everything you've changed is forgotten and the program returns to exactly the state it was in before the dialogue box was opened. !!! we need real Cancel buttons !!! Iconbar menu Info leads to a dialogue box showing the program version etc. Preferences... choose this to open the preferences window (see later). Paper limits leads to a dialogue box that allows you to choose the default paper size and how many pages the drawing extends over. These will be used by all new files. The default paper size and number of pages is stored on disc along with the other preferences when they are saved. Quit asks for confirmation if there are unsaved files, and then quits the program. Main menu Info as on the iconbar menu. File Info leads to a dialogue box giving information about this drawing. The size of the file, if it has been modified since it was last saved, etc. keyboard shortcut: ctrl F1 Save leads to a 'Save as' dialogue box. If any objects are selected then the dialogue box will contain an icon marked 'Selection only'. Choose this and only the selection will be saved. To save a drawing that has been saved before you may just click on 'Save' in the 'File' menu, ie there is no need to open the 'Save as' dialogue box in this case. keyboard shortcut: F3 Export leads to a menu of file types that the file may be saved as. Each entry in the 'Export' menu leads to its own 'Save as' dialogue box. See later for a description of each export file type. Print... choose this to open the printer window (see later). keyboard shortcut: Print Paper limits leads to a dialogue box allowing you to alter the size of paper used by this particular drawing. Unlike the iconbar menu option this does not effect any other drawings except this one. Edit Undo returns the drawing to the state it was in before the last operation you did. keyboard shortcut: F8 Cut replaces the clipboard data with the current selection, then removes the selected objects from the drawing. Note: the clipboard is an application wide entity and so data placed on the clipboard by MoleDraw can be pasted into other clipboard supporting applications. keyboard shortcut: ctrl X Copy as 'Cut' but the selection is not removed from the drawing. keyboard shortcut: ctrl C Paste adds the contents of the clipboard to the drawing. If the the mouse pointer is over the drawing window the top left corner of the pasted objects will be at the mouse position. If the mouse is not over the window the pasted objects will be centred on the current view. Note: the clipboard contents could have come from another MoleDraw drawing, or even another application. As long as the other application can produce DrawFile format data. keyboard shortcut: ctrl V Delete removes the selection from the drawing. keyboard shortcut: ctrl K Select all selects all the objects in the drawing. keyboard shortcut: ctrl A Clear unselects everything that is currently selected. keyboard shortcut: ctrl Z Front moves the current selection to the top of the drawing so they obscure objects behind them. keyboard shortcut: ctrl F Back moves the current selection to the bottom of the drawing so they are obscured by objects in front of them. keyboard shortcut: ctrl B Group groups the current selection into a single object. Note: groups may be nested, ie groups of groups are allowed. keyboard shortcut: ctrl G Ungroup ungroups selected objects that have previously been grouped. keyboard shortcut: ctrl U Scale leads to a dialogue box that allows you to scale the currently selected objects in the X and Y directions. Negative scaling factors can be used to invert an object. keyboard shortcut: ctrl S Rotate leads to a writeable menu entry that allows you to rotate the selected objects through a given angle. The angle should be in degrees. Positive angles specify clockwise rotations. Rotation of each object (groups count as a single object) takes place about its centre. keyboard shortcut: ctrl R Horizontal flip these last two options flip the selected objects Vertical flip either horizontally or vertically. Style altering options in the 'Style' menu has a different effect depending on whether there are any selected objects or not. If no objects are selected the 'Style' menu allows you to choose how objects you subsequently add to the drawing will appear. If there is a current selection then altering options in the 'Style' menu will also change the appearance of any relevant selected objects. Font... when labels or captions are the selected tool choosing this opens a font panel window (see later). This allows you to choose which font, and size, you want. Colour leads to a normal colour chooser dialogue box. Line width the line width determines the width of bonds and other objects. Bold width the bold width effects the width of thick bonds, the width of the ends of wedges, the width of wiggly bonds, and the size of all styles of arrow head. It also determines the size of the gap between the two arrows that form retrosynthetic and equilibrium arrows, and the width of the large outlined and filled arrows. However these will not be effected by changes in the bold width when applied to the current selection. Dash spacing effects dashed bonds, dashed lines (in the objects menu), and dashed arrows. Arrow heads four different styles of arrow head are available, they effect all arrows produced by the arrows menu. Enter options in the 'Enter' menu have the same effect as choosing the relevant tool from the toolbox. Bonds leads to a menu of possible bond types. Rings leads to a menu of possible ring types. Chains leads to a menu allowing you to choose which direction you want the chain to start in. Label Caption Arrows leads to the 'Arrows' menu. Orbitals leads to the 'Orbitals' menu. Objects leads to the 'Objects' menu. Select enters select mode, ie is equivalent to choosing the pointer icon from the toolbox. keyboard shortcut: F6 Tools Fixed lengths toggles between fixed and unrestrained bond lengths. Fixed angles toggles between fixed and unrestrained angles. The 'angles' referred to are the orientations allowed when entering bond, ring, chain, and orbital objects. Rulers toggles the page rulers on and off. Grid clicking on this option toggles grid lock on and off. It also has a submenu that allows you to choose the shape of grid, the grid spacing, etc. Entering objects when both grid lock and fixed lengths/angles are enabled may be a little confusing. The grid is best used to align objects after they have been drawn. Toolbox toggles the toolbox on and off. View Scale view leads to a dialogue box allowing you to alter the scale of the current view onto the drawing. keyboard shortcut: ctrl F9 Units leads to a submenu allowing you to change the units of measurement for the current drawing. This changes things such as the page rulers (if present) and the line width etc dialogue boxes in the 'Style' menu. Paper colour leads to a colour chooser dialogue box that allows you to alter the background colour of the drawing. This only alters the background colour used on the screen (and in things that need to obscure what is below them, eg orbitals, label rubout boxes, etc). To get the required paper colour when printing you must use the right colour paper in the printer. Show pages places lines on the drawing to show where the page breaks occur. Print borders toggles whether or not the print margins are shown as a grey border on the drawing. The width of these will depend on the settings for the current printer. Captions menu The captions menu replaces the main menu when a caption is being added to the drawing. Font... choosing this opens a font panel window that allows the font style and size to be changed in mid-caption. Aspect ratio leads to a submenu that allows you to change the ratio of font width to height. It is expressed in percent, so 50% gives characters half their normal width. Superscript choosing this option toggles between superscripted and normal text. The submenu allows you to alter the size and position of superscripted text. Subscript choosing this option toggles between subscripted and normal text. The submenu allows you to alter the size and position of subscripted text. Underline choosing this option toggles between underlined and normal text. The submenu allows you to alter the thickness and position of the underlining. Colour leads to a colour chooser dialogue box allowing you to alter the text colour. Abandon abandons the current caption, ie returns the drawing to the state it was in before you started editing the caption. keyboard shortcut: Escape Finish tells MoleDraw you have finished editing the caption, and adds it to the drawing. keyboard shortcut: Return Other keyboard shortcuts ======================== ctrl Cursor Up - double view scale ctrl Cursor Down - halve view scale Preferences =========== The preferences window can be brought up either from the icon bar menu, or by clicking with 'adjust' on the icon bar. It allows you to set up the line width, bold width, fonts etc. used as default by each new drawing. Most options have a fairly obvious effect. Some may need a little explanation. The 'tolerance' defines how close the mouse pointer must be to an existing atom for the program to assume the mouse is over that atom. This determines whether new bonds added to the drawing will be bonded to existing atoms, and whether atoms will be merged when dragging them. The 'chain angle' determines the angle between bonds created with the chain tool. Finally, the 'bond spacing' is the distance between components of multiple bonds. It is expressed as a percentage of the bond length, so longer multiple bonds will have components that are further apart. Where line widths or other distances are needed a width of 0 means draw the thinnest line possible. Once you have set up your preferences you may save them by choosing the 'Permanent' icon, or use them now without saving them by choosing the 'Temporary' icon. Closing the window cancels any changes you have made since you last chose 'Temporary' or 'Permanent'. Notes: Most changes made to the preferences will not effect files currently being edited, but will only effect files subsequently loaded or created. Changes that will effect all files are, the fixed length and angle, the tolerance, the chain angle and the bond spacing. The page size set up with the 'Paper limits' option on the icon menu will be saved with the preferences when 'Permanent' is chosen in the preferences window. Printer window ============== !!! write about me, please !!! Font panel ========== This allows you to choose a font style and size. It presents you with a list of the font families installed on your computer, and the typefaces available for each one, in two scrollable windows within the dialogue box. Select a family and typeface from the lists and the new font will be previewed at the top of the dialogue box. To the right of the family and typeface lists is a list of standard font sizes (in points) from which you can choose. Alternatively you can enter a size of your own in the writeable icon at the bottom. Click on the 'OK' button to confirm your new selection and dispose of the font panel window. Loading and saving ================== MoleDraw saves its data as Draw files. Although these files contain extra data that MoleDraw uses (the coordinates of atoms etc) they are arranged in such a way that any normal DrawFile renderer will draw them exactly as they appear in MoleDraw. Information about the format of the Draw files produced by MoleDraw can be found in the '!MoleDraw.docs' directory. You will find that if you load a MoleDraw file into !Draw you will not be able to move any of the atom labels or bonds. This is because MoleDraw uses 'tagged' Draw objects in its files. These are normal Draw objects (and so can be rendered by Draw etc) but they have some extra data tagged on to the end of them. !Draw does not allow you to move tagged objects because this extra data may be somehow related to the objects coordinates (which it is, indirectly, in MoleDraw). Files may be exported in various formats. 'Draw' saves the file as a normal DrawFile except that none of the extra information normally saved by MoleDraw is included. This reduces the size of the file, but means that if it is loaded back into MoleDraw it is treated as just a picture, not a collection of atoms and bonds that can be manipulated in a chemically sensible way. Files may also be exported as Sprites. The Sprite will have the same number of colours and resolution as the current screen mode. The Sprite will be just large enough to hold all the objects. The easiest way to get a given sized Sprite is to draw a box around the objects - in the background colour if you don't want a border around your Sprite. 'SMILES' files are text files containing a concise representation of the connection table. The SMILES format is commonly used in the computational chemistry field and is described in the file '!MoleDraw.docs.SMILES'. MoleDraw assumes all atoms are carbon unless they are labelled with chemical symbols. Subscripted numbers and superscripted number/charge combinations are handled in the way you would expect. So for example a label of 'CO_2^-' produces a charged carboxylic acid group in the resulting SMILES string. Known problems ============== When you choose an item from the 'Arrows', 'Orbitals' or 'Objects' menu the choice applies to all files, not just the one you are currently using. Font handles are not updated on mode changes. This means if you are editing a caption and you change the screen mode the fonts will not look correct until you have finished editing the caption. Also the font in the 'Info' dialogue box is not displayed correctly after changing modes, though this is due to a bug in the RISC OS Lib C library not my code! Doesn't undraw drag boxes properly when !madness is running. !!! remove these following sections !!! #ifdef DEBUG Bugs to fix =========== ctrl+shift+F12 causes MoleDraw to exit but nothing else - although it does work as expected occasionally (!?) Doesn't redraw window properly when rescaling from eg 200% to 100% and the window is scrolled right across to the right. Restyling arrow heads: doesn't get it right if the arrow object has been resized or flipped horizontally or vertically (in fact anything that changes the aspect ratio of the arrow head) - cuz it uses the old arrow head coords and assumes the predefined aspect ratio to calc the angle/size the restyled one should be. Fatal internal errors ===================== Some fatal errors will cause a stack backtrace to be produced, ie a list of the procedures currently being executed. You will be warned before this happens, by a normal error box, and given a summary of the following instructions: while the error box is still on the screen, hold down ctrl+shift (to stop the backtrace scrolling passed too quick) click on 'OK' to remove the error box a white window will appear with nothing in it release shift for a very short time and the first part of the backtrace will appear write down the top two or three procedure names release shift again to see more once all the backtrace has appeared press space to continue See if you can consistently repeat the problem, and tell me about it! Sometimes an error box may appear with a message that starts "debug:". These are not (necessarily) fatal errors but are still things that I should know about! Try to find out how to repeat them. #endif Release history =============== v0.145D (23-Sep-94) Development version that lacked, among other things: captions; undo; saving of 'Export' file types; printing; background colours other than white; using 'Shift' to get aromatic rings; and the ability to alter the attributes of objects in the current selection with the 'Style' menu. Only released to a select few to get some feedback about how it was shaping up. v0.168D (15-Dec-94) Development version released to Carl Cepurneek for testing. Additions: aromatic circles; benzene and cyclopentadiene tools do not increase bond order of existing bonds they overlap; drawings can extend over more than one page; font list is updated each time a Font Panel is opened; various bug fixes. New captions can be entered, but they are not added to the drawing when you've finished - also a bug in the caption editing code means fonts are not "lost" after being used, so the font cache tends to get full up with useless information. v0.169D (17-Dec-94) Development version that fixed the 'Font_Lose' bug and handled subscripts and superscripts in captions better. It still doesn't add the captions to the drawing when you've finished editing them though. Released to various interested people on 'comp.sys.acorn' for testing. v0.182D (15-Jan-95) Captions can now be added to the drawing. They become either text objects or text areas, depending on their complexity. Sadly at the moment text areas can not be re-edited once they have been created. Also the bounding boxes of text area's are not always the correct size. Should now work on RiscPC's as all 'draw_verifyObject()' calls have been removed. Uses Acorn's DrawFile module to render drawings now as the RISC OS Lib one can't do text areas with colour changes properly. Released to the 'comp.sys.acorn' people for more testing. v0.184D (6-Feb-95) Minor bug fixes. Still no re-editing of text areas. v0.185D (12-Mar-95) Big gap - been busy. Pasted data is now pasted at the position of the mouse pointer if it is over the drawing window. If not it is centred on the current view as before. Still haven't finished the text areas stuff. I've got lots of things planned out, they're just not coded up yet. v0.195D (21-Apr-95) You can re-edit text areas at last! Now, when entering bonds, even if fixed angles/lengths are selected if you do the last mouse click on an atom the new bond ends at that atom. The pointer now has different shapes for different tools. You can now export Draw files (ie without all the extra data MoleDraw usually adds to them). When you drag the mouse to move, rotate or resize an object any moving bonds are also drawn during the drag instead of just the bounding boxes. When a molecule is moved, pasted etc, so its atoms overlap another molecule the overlapping atoms/bonds are now combined into single objects. [Still a couple of loose ends to tie up in the merging overlapping atoms stuff]. v0.200D (18-Jun-95) Bug fixed in the 'Export->Draw' code. Keyboard shortcuts for scale and rotate menu options added. Sprite objects can now be flipped horizontally and vertically. Minor bug fixes. When dragging, the bounding boxes of objects that contain only bonds are not drawn, just the bonds are. When dragging molecules to move them, any atoms in the molecules automatically 'snap' to the positions of existing atoms in the drawing when they are within the tolerance set up with the preferences. [This doesn't work for dragging to rotate or resize yet]. All the loose ends in the merging overlapping atoms stuff have been sorted out, except one. The groups which merged bonds etc end up in may not always be what you might expect. v0.222D (6-Jan-96) Single bonds do not get put in groups on their own now when exporting Draw files. I've got Acorn's new C compiler so the code should be smaller and faster than with the older one! Bug fixes in changing text objects and merging atoms after dragging. The 'Style' menu can now be used to restyle the current selection. Undo is implemented for most operations, exceptions are: the erase tool; the caption tool; and using shift-click to alter double bond positions. There is a bug lurking somewhere in the undoing stuff, sometimes the connection table gets corrupted when you drag one molecule so it overlaps another after you've just undone something. Basically, at the moment be careful if you do lots of undoing. v0.225D (4-Feb-96) You can undo erasing and captions now. Haven't been able to repeat the undoing bug! But I fixed another obscure memory problem so it may have been caused by that. Sorted out the eor plotting so now objects being placed on the drawing are plotted in cyan even in 256 colour modes and the marks on the rulers that show where the cursor is don't disappear in 256 colour modes. I haven't been able to test this in 32K or 16M modes. The paper colour can now be changed. v0.226D (25-Feb-96) Undo changes to paper colour/size etc implemented. Arrows, lone pairs, and +/- signs now effected by fixed lengths/angles. Apparently text area objects, eg labels, don't appear in Impression Publisher. This will be the next thing to be sorted out - when I've got some spare time! v0.230D (24-Mar-96) Found and fixed the undo memory bug. Added a Draw type grid. Apparently Impression can't handle text areas in Draw files, so the next thing to do is to change labels to (groups of) text objects. v0.237D (21-Apr-96) Sprite files can now be exported. Atom labels are now text objects, rather than text areas. This means the bounding boxes are better and Impression can display them. Fixed the problem with tall brackets being too fat. v0.239D (21-May-96) Bug fixes. Notable omissions ================= Can't export SMILES files yet. No printing, and therefore no 'View->Print borders'. At the moment you have to print your drawings by loading them into Draw. ToDo list/ideas =============== when dragging - scroll the window when the mouse ptr gets near to an edge when entering chains - cursor says how many C atoms so far when entering objects - highlight atoms as mouse moves over them have some sort of user editable library of common structures and labels which can be quickly accessed from the menu or the toolbox style guide says pasted data should replace the current selection - do we want to implement this? click on the units name at the corner of the rulers to cycle through types of units be able to load !!!AND PASTE!!! sprite files => wimp3 paste stuff needs to be able to handle more than one filetype used fixed angle when doing rotation by dragging error and label dbox open twice sort out shift+ctrl+F12 exiting - probably same problem as error boxes etc opening twice - ie window handler getting called twice for some reason on fatal errors may need to change ptr shape back to normal fatal errors - save drawings to Wimp$Scrap put cancel buttons in dboxes and get rid of their windows close buttons. Keep close buttons in actionless dboxes, eg proginfo etc 2D templates - check 'globals.threed' variable see which wimp messages we are really interested in see how big wimpslot needs to be support interactive help application (ie !Help) Drag 'n' drop Be able to break bonds so they appear to be behind another, eg for bridged rings etc check that resizing text area objects with more than one column (test it with about ten) works properly Production version ================== undefine DEBUG when compiling set 'remove proc names' etc flags when compiling, I think 'Features' 'fah' are all the things that need setting !!! remove this section !!! Acknowledgements ================ Firstly thanks to Carl Cepurneek for lots of comments, ideas, bug reports and useful E-mail discussions. Thanks to Steve Perkins for drawing the original 'rubber' sprite, (the current ones are slightly squashed versions of it). Thanks also to Stewart Rubenstein who wrote the original Mac version of 'ChemDraw', of which this is a blatant copy. They say imitation is the sincerest form of flattery. However, hopefully ChemDraw is only copyrighted, and not patented, otherwise this program may only be available for a very short time before I become embroiled in an expensive legal battle! Finally, thanks to Guttorm Vik for writing 'StrongEd'. All the source code and most of the other text files were written using it. Use and Copying of this program =============================== MoleDraw is a 'Freeware' program, ie you can freely use and copy it as long as all of the following files are copied (unaltered) with it: !MoleDraw.!Choices !Help (this file) !Run !RunImage !Sprites !Sprites22 docs.DrawFiles mdobjs SMILES SMILESegs (a MoleDraw file!) Messages Sprites Sprites22 Templates The '!Choices' file is updated by the program as needed, you should not need to edit it yourself. If you feel you have been charged an excessive amount of money for this free program please remember, for future reference, that you can get copies of my programs by sending me a disc, your address, a nice letter and a stamp in a jiffy bag. Postamble ========= Any comments, suggestions, bugs or donations can be sent to: Simon Kilvington, 46 Mead Road, Portishead, Bristol, BS20 8NY. or send an E-mail to 'srk@soton.ac.uk'. --- Simon Kilvington, 8/4/96