ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/Atom.cpp
Revision: 1452
Committed: Mon Aug 23 15:11:36 2004 UTC (20 years ago) by tim
File size: 3475 byte(s)
Log Message: 
*** empty log message ***

File Contents

# User Rev Content
1 mmeineke 561 #include <iostream>
2    
3     using namespace std;
4    
5 mmeineke 670 #include "simError.h"
6 gezelter 409 #include "Atom.hpp"
7    
8 mmeineke 670 Atom::Atom(int theIndex, SimState* theConfig) {
9 gezelter 1097
10     objType = OT_ATOM;
11 mmeineke 670 myConfig = theConfig;
12     hasCoords = false;
13 mmeineke 707
14 gezelter 409 has_dipole = 0;
15 gezelter 1125 has_charge = 0;
16 gezelter 409
17     index = theIndex;
18 mmeineke 670 offset = 0;
19 gezelter 409 offsetX = offset;
20     offsetY = offset+1;
21     offsetZ = offset+2;
22    
23 mmeineke 670 Axx = 0;
24 gezelter 409 Axy = Axx+1;
25     Axz = Axx+2;
26    
27     Ayx = Axx+3;
28     Ayy = Axx+4;
29     Ayz = Axx+5;
30    
31     Azx = Axx+6;
32     Azy = Axx+7;
33     Azz = Axx+8;
34     }
35    
36 mmeineke 670 void Atom::setIndex(int theIndex) {
37     index = theIndex;
38     }
39 mmeineke 413
40 mmeineke 670 void Atom::setCoords(void){
41    
42     if( myConfig->isAllocated() ){
43    
44     myConfig->getAtomPointers( index,
45     &pos,
46     &vel,
47     &frc,
48     &trq,
49     &Amat,
50     &mu,
51 tim 1452 &ul,
52     &quat);
53 gezelter 409 }
54 mmeineke 670 else{
55     sprintf( painCave.errMsg,
56     "Attempted to set Atom %d coordinates with an unallocated "
57 mmeineke 787 "SimState object.\n", index );
58 mmeineke 670 painCave.isFatal = 1;
59     simError();
60     }
61 gezelter 1097
62 mmeineke 670 hasCoords = true;
63 gezelter 1097
64 gezelter 409 }
65    
66 mmeineke 599 void Atom::getPos( double theP[3] ){
67    
68 mmeineke 670 if( hasCoords ){
69     theP[0] = pos[offsetX];
70     theP[1] = pos[offsetY];
71     theP[2] = pos[offsetZ];
72     }
73     else{
74    
75     sprintf( painCave.errMsg,
76     "Attempt to get Pos for atom %d before coords set.\n",
77     index );
78     painCave.isFatal = 1;
79     simError();
80     }
81 mmeineke 599 }
82    
83     void Atom::setPos( double theP[3] ){
84 gezelter 1097
85 mmeineke 670 if( hasCoords ){
86     pos[offsetX] = theP[0];
87     pos[offsetY] = theP[1];
88     pos[offsetZ] = theP[2];
89     }
90     else{
91    
92     sprintf( painCave.errMsg,
93     "Attempt to set Pos for atom %d before coords set.\n",
94     index );
95     painCave.isFatal = 1;
96     simError();
97     }
98 mmeineke 599 }
99    
100     void Atom::getVel( double theV[3] ){
101    
102 mmeineke 670 if( hasCoords ){
103     theV[0] = vel[offsetX];
104     theV[1] = vel[offsetY];
105     theV[2] = vel[offsetZ];
106     }
107     else{
108    
109     sprintf( painCave.errMsg,
110     "Attempt to get vel for atom %d before coords set.\n",
111     index );
112     painCave.isFatal = 1;
113     simError();
114     }
115    
116 mmeineke 599 }
117    
118     void Atom::setVel( double theV[3] ){
119    
120 mmeineke 670 if( hasCoords ){
121     vel[offsetX] = theV[0];
122     vel[offsetY] = theV[1];
123     vel[offsetZ] = theV[2];
124     }
125     else{
126    
127     sprintf( painCave.errMsg,
128     "Attempt to set vel for atom %d before coords set.\n",
129     index );
130     painCave.isFatal = 1;
131     simError();
132     }
133 mmeineke 599 }
134    
135     void Atom::getFrc( double theF[3] ){
136    
137 mmeineke 670 if( hasCoords ){
138     theF[0] = frc[offsetX];
139     theF[1] = frc[offsetY];
140     theF[2] = frc[offsetZ];
141     }
142     else{
143    
144     sprintf( painCave.errMsg,
145     "Attempt to get frc for atom %d before coords set.\n",
146     index );
147     painCave.isFatal = 1;
148     simError();
149     }
150 mmeineke 599 }
151    
152 tim 1452 void Atom::setFrc( double theF[3] ){
153    
154     if( hasCoords ){
155     frc[offsetX] = theF[0];
156     frc[offsetY] = theF[1];
157     frc[offsetZ] = theF[2];
158     }
159     else{
160    
161     sprintf( painCave.errMsg,
162     "Attempt to set frc for atom %d before coords set.\n",
163     index );
164     painCave.isFatal = 1;
165     simError();
166     }
167     }
168    
169 mmeineke 599 void Atom::addFrc( double theF[3] ){
170    
171 mmeineke 670 if( hasCoords ){
172     frc[offsetX] += theF[0];
173     frc[offsetY] += theF[1];
174     frc[offsetZ] += theF[2];
175     }
176     else{
177    
178     sprintf( painCave.errMsg,
179     "Attempt to add frc for atom %d before coords set.\n",
180     index );
181     painCave.isFatal = 1;
182     simError();
183     }
184 mmeineke 599 }
185 mmeineke 670
186    
187 gezelter 1097 void Atom::zeroForces( void ){
188 mmeineke 670
189     if( hasCoords ){
190     frc[offsetX] = 0.0;
191     frc[offsetY] = 0.0;
192     frc[offsetZ] = 0.0;
193     }
194     else{
195    
196     sprintf( painCave.errMsg,
197     "Attempt to zero frc for atom %d before coords set.\n",
198     index );
199     painCave.isFatal = 1;
200     simError();
201     }
202     }
203 tim 1118