1 //
2 // pointgrp.cc
3 //
4 // Modifications are
5 // Copyright (C) 1996 Limit Point Systems, Inc.
6 //
7 // Author: Edward Seidl <seidl@janed.com>
8 // Maintainer: LPS
9 //
10 // This file is part of the SC Toolkit.
11 //
12 // The SC Toolkit is free software; you can redistribute it and/or modify
13 // it under the terms of the GNU Library General Public License as published by
14 // the Free Software Foundation; either version 2, or (at your option)
15 // any later version.
16 //
17 // The SC Toolkit is distributed in the hope that it will be useful,
18 // but WITHOUT ANY WARRANTY; without even the implied warranty of
19 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20 // GNU Library General Public License for more details.
21 //
22 // You should have received a copy of the GNU Library General Public License
23 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
24 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
25 //
26 // The U.S. Government is granted a limited license as per AL 91-7.
27 //
28
29 /* pointgrp.cc -- implementation of the point group classes
30 *
31 * THIS SOFTWARE FITS THE DESCRIPTION IN THE U.S. COPYRIGHT ACT OF A
32 * "UNITED STATES GOVERNMENT WORK". IT WAS WRITTEN AS A PART OF THE
33 * AUTHOR'S OFFICIAL DUTIES AS A GOVERNMENT EMPLOYEE. THIS MEANS IT
34 * CANNOT BE COPYRIGHTED. THIS SOFTWARE IS FREELY AVAILABLE TO THE
35 * PUBLIC FOR USE WITHOUT A COPYRIGHT NOTICE, AND THERE ARE NO
36 * RESTRICTIONS ON ITS USE, NOW OR SUBSEQUENTLY.
37 *
38 * Author:
39 * E. T. Seidl
40 * Bldg. 12A, Rm. 2033
41 * Computer Systems Laboratory
42 * Division of Computer Research and Technology
43 * National Institutes of Health
44 * Bethesda, Maryland 20892
45 * Internet: seidl@alw.nih.gov
46 * June, 1993
47 */
48
49 #ifdef __GNUC__
50 #pragma implementation
51 #endif
52
53 #include <stdlib.h>
54 #include <string.h>
55 #include <ctype.h>
56 #include <math.h>
57
58 #include <util/misc/formio.h>
59 #include <util/state/stateio.h>
60 #include <math/symmetry/pointgrp.h>
61
62 using namespace std;
63
64 ////////////////////////////////////////////////////////////////////////
65
66 static ClassDesc PointGroup_cd(
67 typeid(PointGroup),"PointGroup",2,"public SavableState",
68 create<PointGroup>, create<PointGroup>, create<PointGroup>);
69
70 PointGroup::PointGroup()
71 : symb(0)
72 {
73 set_symbol("c1");
74 frame(0,0) = frame(1,1) = frame(2,2) = 1;
75 origin_[0] = origin_[1] = origin_[2] =0;
76 }
77
78 PointGroup::PointGroup(const char *s)
79 : symb(0)
80 {
81 set_symbol(s);
82 frame(0,0) = frame(1,1) = frame(2,2) = 1;
83 origin_[0] = origin_[1] = origin_[2] =0;
84 }
85
86 PointGroup::PointGroup(const char *s, SymmetryOperation& so)
87 : symb(0)
88 {
89 set_symbol(s);
90 frame = so;
91 origin_[0] = origin_[1] = origin_[2] =0;
92 }
93
94 PointGroup::PointGroup(const char *s, SymmetryOperation& so,
95 const SCVector3& origin)
96 : symb(0)
97 {
98 set_symbol(s);
99 frame = so;
100 origin_ = origin;
101 }
102
103 PointGroup::PointGroup(const Ref<KeyVal>& kv)
104 : symb(0)
105 {
106 if (kv->exists("symmetry")) {
107 char *tmp = kv->pcharvalue("symmetry");
108 set_symbol(tmp);
109 delete[] tmp;
110 }
111 else
112 set_symbol("c1");
113
114 if (kv->exists("symmetry_frame")) {
115 for (int i=0; i < 3; i++)
116 for (int j=0; j < 3; j++)
117 frame(i,j) = kv->doublevalue("symmetry_frame",i,j);
118 } else {
119 frame(0,0) = frame(1,1) = frame(2,2) = 1;
120 }
121
122 if (kv->exists("origin")) {
123 for (int i=0; i < 3; i++)
124 origin_[i] = kv->doublevalue("origin",i);
125 } else {
126 origin_[0] = origin_[1] = origin_[2] =0;
127 }
128 }
129
130 PointGroup::PointGroup(StateIn& si) :
131 SavableState(si),
132 symb(0)
133 {
134 int i;
135 if (si.version(::class_desc<PointGroup>()) < 2) {
136 ExEnv::err() << "PointGroup: checkpoint file is too old: cannot read"
137 << endl;
138 abort();
139 }
140 else {
141 for (i=0; i<3; i++) si.get(origin_[i]);
142 }
143
144 si.getstring(symb);
145 for (i=0; i < 3; i++)
146 for (int j=0; j < 3; j++)
147 si.get(frame(i,j));
148 }
149
150 PointGroup::PointGroup(const PointGroup& pg)
151 : symb(0)
152 {
153 *this = pg;
154 }
155
156 PointGroup::PointGroup(const Ref<PointGroup>& pg)
157 : symb(0)
158 {
159 *this = *pg.pointer();
160 }
161
162 PointGroup::~PointGroup()
163 {
164 if (symb) { delete[] symb; symb=0; }
165 }
166
167 PointGroup&
168 PointGroup::operator=(const PointGroup& pg)
169 {
170 set_symbol(pg.symb);
171 frame = pg.frame;
172 origin_ = pg.origin_;
173 return *this;
174 }
175
176 void
177 PointGroup::set_symbol(const char *sym)
178 {
179 if (sym) {
180 if (symb) delete[] symb;
181 int len;
182 symb = new char[(len=strlen(sym))+1];
183 for (int i=0; i<len; i++) symb[i] = (char) tolower(sym[i]);
184 symb[len] = '\0';
185 } else {
186 set_symbol("c1");
187 }
188 }
189
190 void
191 PointGroup::save_data_state(StateOut& so)
192 {
193 int i;
194 for (i=0; i<3; i++) so.put(origin_[i]);
195
196 so.putstring(symb);
197
198 for (i=0; i < 3; i++)
199 for (int j=0; j < 3; j++)
200 so.put(frame(i,j));
201 }
202
203 CharacterTable
204 PointGroup::char_table() const
205 1 0 0 0 0 0 0 0 0 0 {
206 2 0 1 0 0 0 0 0 0 0 CharacterTable ret(symb,frame);
207 0 0 0 1 0 0 0 0 0 0 return ret;
208 1 0 0 0 0 0 0 0 0 0 }
209
210 int
211 PointGroup::equiv(const Ref<PointGroup> &grp, double tol) const
212 {
213 if (strcmp(symb,grp->symb)) return 0;
214
215 for (int i=0; i < 3; i++) {
216 // origin isn't realy used, so don't check
217 //if (fabs(origin_[i] - grp->origin_[i]) > tol) return 0;
218 for (int j=0; j < 3; j++) {
219 if (fabs(frame(i,j) - grp->frame(i,j)) > tol) return 0;
220 }
221 }
222
223 return 1;
224 }
225
226 void
227 PointGroup::print(ostream &o) const
228 {
229 int i,j;
230
231 o << node0 << indent << "symmetry = " << symb << endl;
232
233 int unit_frame = 1;
234 int zero_origin = 1;
235 for (i=0; i<3; i++) {
236 for (j=0; j<3; j++) {
237 if (i==j && fabs(frame(i,j)-1.0) > 1.0e-10) unit_frame = 0;
238 else if (i != j && fabs(frame(i,j)) > 1.0e-10) unit_frame = 0;
239 }
240 if (fabs(origin_[i]) > 1.0e-10) zero_origin = 0;
241 }
242
243 if (!unit_frame) {
244 o << node0 << indent << "symmetry_frame = [";
245 o << incindent;
246 for (i=0; i<3; i++) {
247 o << node0 << endl << indent;
248 o << node0 << "[";
249 for (j=0; j<3; j++) {
250 o << node0 << scprintf(" % 18.16f", frame(i,j));
251 }
252 o << node0 << "]";
253 }
254 o << node0 << "]" << endl;
255 o << decindent;
256 }
257
258 if (!zero_origin) {
259 o << node0 << indent << "origin = [";
260 for (i=0; i<3; i++) {
261 o << node0 << scprintf(" % 18.16f", origin_[i]);
262 }
263 o << node0 << "]" << endl;
264 }
265 }
266
267 /////////////////////////////////////////////////////////////////////////////
268
269 // Local Variables:
270 // mode: c++
271 // c-file-style: "ETS"
272 // End:
273