1 /**********************************************************************
2 painterformat.cpp - Output a set of painter commands for 2D depiction
3
4 Copyright (C) 2012 by Noel O'Boyle
5
6 This file is part of the Open Babel project.
7 For more information, see <http://openbabel.org/>
8
9 This program is free software; you can redistribute it and/or modify
10 it under the terms of the GNU General Public License as published by
11 the Free Software Foundation version 2 of the License.
12
13 This program is distributed in the hope that it will be useful,
14 but WITHOUT ANY WARRANTY; without even the implied warranty of
15 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16 GNU General Public License for more details.
17 ***********************************************************************/
18 #include <openbabel/babelconfig.h>
19 #include <openbabel/obmolecformat.h>
20 #include <openbabel/mol.h>
21 #include <openbabel/op.h>
22 #include <openbabel/depict/depict.h>
23 #include <openbabel/depict/commandpainter.h>
24
25 using namespace std;
26
27
28
29 namespace OpenBabel
30 {
31
32 class PainterFormat : public OBMoleculeFormat
33 {
34 public:
35 //Register this format type ID in the constructor
PainterFormat()36 PainterFormat()
37 {
38 OBConversion::RegisterFormat("paint",this);
39 }
40
Description()41 virtual const char* Description() //required
42 {
43 return
44 "Painter format\n"
45 "Commands used to generate a 2D depiction of a molecule\n\n"
46
47 "This is a utility format that is useful if you want to\n"
48 "generate a depiction of a molecule yourself, for example\n"
49 "by drawing on a Graphics2D canvas in Java. The format\n"
50 "writes out a list of drawing commands as shown\n"
51 "in the following example::\n\n"
52
53 " obabel -:CC(=O)Cl -opaint\n\n"
54
55 " NewCanvas 149.3 140.0\n"
56 " SetPenColor 0.0 0.0 0.0 1.0 (rgba)\n"
57 " DrawLine 109.3 100.0 to 74.6 80.0\n"
58 " SetPenColor 0.0 0.0 0.0 1.0 (rgba)\n"
59 " DrawLine 71.6 80.0 to 71.6 53.0\n"
60 " DrawLine 77.6 80.0 to 77.6 53.0\n"
61 " SetPenColor 0.0 0.0 0.0 1.0 (rgba)\n"
62 " DrawLine 74.6 80.0 to 51.3 93.5\n"
63 " SetPenColor 0.4 0.4 0.4 1.0 (rgba)\n"
64 " SetPenColor 0.4 0.4 0.4 1.0 (rgba)\n"
65 " SetPenColor 1.0 0.1 0.1 1.0 (rgba)\n"
66 " SetFontSize 16\n"
67 " SetFontSize 16\n"
68 " SetFontSize 16\n"
69 " DrawText 74.6 40.0 \"O\"\n"
70 " SetPenColor 0.1 0.9 0.1 1.0 (rgba)\n"
71 " SetFontSize 16\n"
72 " SetFontSize 16\n"
73 " SetFontSize 16\n"
74 " SetFontSize 16\n"
75 " DrawText 40.0 100.0 \"Cl\"\n\n"
76
77 "Note that the origin is considered to be in the top left corner.\n\n"
78
79 "The following image was drawn using the information\n"
80 "in this format as described at\n"
81 "http://baoilleach.blogspot.co.uk/2012/04/painting-molecules-your-way-introducing.html:\n\n"
82
83 ".. image:: ../_static/bananamol.png\n\n"
84
85 "Write Options e.g. -xM\n"
86 " M Do not include a margin around the depiction\n\n"
87
88 ;
89 };
90
91
Flags()92 virtual unsigned int Flags()
93 {
94 return NOTREADABLE;
95 };
96
97 virtual bool WriteMolecule(OBBase* pOb, OBConversion* pConv);
98 };
99 ////////////////////////////////////////////////////
100
101 //Make an instance of the format class
102 PainterFormat thePainterFormat;
103
104 /////////////////////////////////////////////////////////////////
105
106 ////////////////////////////////////////////////////////////////
107
WriteMolecule(OBBase * pOb,OBConversion * pConv)108 bool PainterFormat::WriteMolecule(OBBase* pOb, OBConversion* pConv)
109 {
110 OBMol* pmol = dynamic_cast<OBMol*>(pOb);
111 if (pmol == nullptr)
112 return false;
113
114 ostream& ofs = *pConv->GetOutStream();
115
116 OBMol workingmol(*pmol); // Copy the molecule
117
118 //*** Coordinate generation ***
119 //Generate coordinates only if no existing 2D coordinates
120 if(!workingmol.Has2D(true))
121 {
122 OBOp* pOp = OBOp::FindType("gen2D");
123 if(!pOp)
124 {
125 obErrorLog.ThrowError("PainterFormat", "gen2D not found", obError, onceOnly);
126 return false;
127 }
128 if(!pOp->Do(&workingmol))
129 {
130 obErrorLog.ThrowError("PainterFormat", string(workingmol.GetTitle()) + "- Coordinate generation unsuccessful", obError);
131 return false;
132 }
133 }
134 if(!workingmol.Has2D() && workingmol.NumAtoms()>1)
135 {
136 string mes("Molecule ");
137 mes += workingmol.GetTitle();
138 mes += " needs 2D coordinates to display in PNG2format";
139 obErrorLog.ThrowError("PainterFormat", mes, obError);
140 return false;
141 }
142
143 CommandPainter painter(*pConv->GetOutStream());
144 OBDepict depictor(&painter);
145 if(pConv->IsOption("M"))
146 depictor.SetOption(OBDepict::noMargin);
147 depictor.DrawMolecule(&workingmol);
148
149 return true; //or false to stop converting
150 }
151
152 } //namespace OpenBabel
153
154
