1 |
gezelter |
829 |
#include <stdlib.h> |
2 |
mmeineke |
426 |
|
3 |
|
|
|
4 |
|
|
#include "Molecule.hpp" |
5 |
chuckv |
438 |
#include "simError.h" |
6 |
mmeineke |
426 |
|
7 |
|
|
|
8 |
|
|
|
9 |
|
|
Molecule::Molecule( void ){ |
10 |
|
|
|
11 |
|
|
myAtoms = NULL; |
12 |
|
|
myBonds = NULL; |
13 |
|
|
myBends = NULL; |
14 |
|
|
myTorsions = NULL; |
15 |
|
|
} |
16 |
|
|
|
17 |
|
|
Molecule::~Molecule( void ){ |
18 |
|
|
int i; |
19 |
tim |
1167 |
CutoffGroup* cg; |
20 |
|
|
vector<CutoffGroup*>::iterator iter; |
21 |
mmeineke |
426 |
|
22 |
|
|
if( myAtoms != NULL ){ |
23 |
|
|
for(i=0; i<nAtoms; i++) if(myAtoms[i] != NULL ) delete myAtoms[i]; |
24 |
|
|
delete[] myAtoms; |
25 |
|
|
} |
26 |
|
|
|
27 |
|
|
if( myBonds != NULL ){ |
28 |
|
|
for(i=0; i<nBonds; i++) if(myBonds[i] != NULL ) delete myBonds[i]; |
29 |
|
|
delete[] myBonds; |
30 |
|
|
} |
31 |
|
|
|
32 |
|
|
if( myBends != NULL ){ |
33 |
|
|
for(i=0; i<nBends; i++) if(myBends[i] != NULL ) delete myBends[i]; |
34 |
|
|
delete[] myBends; |
35 |
|
|
} |
36 |
|
|
|
37 |
|
|
if( myTorsions != NULL ){ |
38 |
|
|
for(i=0; i<nTorsions; i++) if(myTorsions[i] != NULL ) delete myTorsions[i]; |
39 |
|
|
delete[] myTorsions; |
40 |
|
|
} |
41 |
|
|
|
42 |
tim |
1167 |
for(cg = beginCutoffGroup(iter); cg != NULL; cg = nextCutoffGroup(iter)) |
43 |
|
|
delete cg; |
44 |
|
|
myCutoffGroups.clear(); |
45 |
|
|
|
46 |
mmeineke |
426 |
} |
47 |
|
|
|
48 |
|
|
|
49 |
|
|
void Molecule::initialize( molInit &theInit ){ |
50 |
tim |
1140 |
|
51 |
tim |
1157 |
CutoffGroup* curCutoffGroup; |
52 |
|
|
vector<CutoffGroup*>::iterator iterCutoff; |
53 |
|
|
Atom* cutoffAtom; |
54 |
|
|
vector<Atom*>::iterator iterAtom; |
55 |
|
|
int atomIndex; |
56 |
|
|
|
57 |
mmeineke |
426 |
nAtoms = theInit.nAtoms; |
58 |
|
|
nMembers = nAtoms; |
59 |
|
|
nBonds = theInit.nBonds; |
60 |
|
|
nBends = theInit.nBends; |
61 |
|
|
nTorsions = theInit.nTorsions; |
62 |
gezelter |
1097 |
nRigidBodies = theInit.nRigidBodies; |
63 |
mmeineke |
426 |
nOriented = theInit.nOriented; |
64 |
|
|
|
65 |
|
|
myAtoms = theInit.myAtoms; |
66 |
|
|
myBonds = theInit.myBonds; |
67 |
|
|
myBends = theInit.myBends; |
68 |
|
|
myTorsions = theInit.myTorsions; |
69 |
gezelter |
1097 |
myRigidBodies = theInit.myRigidBodies; |
70 |
gezelter |
1104 |
|
71 |
|
|
myIntegrableObjects = theInit.myIntegrableObjects; |
72 |
tim |
1113 |
|
73 |
|
|
for (int i = 0; i < myRigidBodies.size(); i++) |
74 |
|
|
myRigidBodies[i]->calcRefCoords(); |
75 |
tim |
1136 |
|
76 |
tim |
1157 |
myCutoffGroups = theInit.myCutoffGroups; |
77 |
tim |
1167 |
nCutoffGroups = myCutoffGroups.size(); |
78 |
tim |
1157 |
|
79 |
mmeineke |
426 |
} |
80 |
|
|
|
81 |
|
|
void Molecule::calcForces( void ){ |
82 |
|
|
|
83 |
|
|
int i; |
84 |
tim |
1136 |
double com[3]; |
85 |
mmeineke |
426 |
|
86 |
gezelter |
1104 |
for(i=0; i<myRigidBodies.size(); i++) { |
87 |
gezelter |
1097 |
myRigidBodies[i]->updateAtoms(); |
88 |
|
|
} |
89 |
|
|
|
90 |
tim |
1136 |
//calculate the center of mass of the molecule |
91 |
tim |
1157 |
//getCOM(com); |
92 |
|
|
//for(int i = 0; i < nAtoms; i ++) |
93 |
|
|
// myAtoms[i]->setRc(com); |
94 |
tim |
1136 |
|
95 |
|
|
|
96 |
mmeineke |
426 |
for(i=0; i<nBonds; i++){ |
97 |
|
|
myBonds[i]->calc_forces(); |
98 |
|
|
} |
99 |
|
|
|
100 |
|
|
for(i=0; i<nBends; i++){ |
101 |
|
|
myBends[i]->calc_forces(); |
102 |
|
|
} |
103 |
|
|
|
104 |
|
|
for(i=0; i<nTorsions; i++){ |
105 |
|
|
myTorsions[i]->calc_forces(); |
106 |
|
|
} |
107 |
gezelter |
1097 |
|
108 |
|
|
// Rigid Body forces and torques are done after the fortran force loop |
109 |
|
|
|
110 |
mmeineke |
426 |
} |
111 |
|
|
|
112 |
|
|
|
113 |
mmeineke |
428 |
double Molecule::getPotential( void ){ |
114 |
mmeineke |
426 |
|
115 |
|
|
int i; |
116 |
|
|
double myPot = 0.0; |
117 |
gezelter |
1109 |
|
118 |
|
|
for(i=0; i<myRigidBodies.size(); i++) { |
119 |
|
|
myRigidBodies[i]->updateAtoms(); |
120 |
|
|
} |
121 |
mmeineke |
426 |
|
122 |
|
|
for(i=0; i<nBonds; i++){ |
123 |
|
|
myPot += myBonds[i]->get_potential(); |
124 |
|
|
} |
125 |
|
|
|
126 |
|
|
for(i=0; i<nBends; i++){ |
127 |
|
|
myPot += myBends[i]->get_potential(); |
128 |
|
|
} |
129 |
|
|
|
130 |
|
|
for(i=0; i<nTorsions; i++){ |
131 |
|
|
myPot += myTorsions[i]->get_potential(); |
132 |
|
|
} |
133 |
|
|
|
134 |
|
|
return myPot; |
135 |
|
|
} |
136 |
mmeineke |
435 |
|
137 |
|
|
void Molecule::printMe( void ){ |
138 |
|
|
|
139 |
|
|
int i; |
140 |
|
|
|
141 |
|
|
for(i=0; i<nBonds; i++){ |
142 |
|
|
myBonds[i]->printMe(); |
143 |
|
|
} |
144 |
|
|
|
145 |
|
|
for(i=0; i<nBends; i++){ |
146 |
|
|
myBends[i]->printMe(); |
147 |
|
|
} |
148 |
|
|
|
149 |
|
|
for(i=0; i<nTorsions; i++){ |
150 |
|
|
myTorsions[i]->printMe(); |
151 |
|
|
} |
152 |
gezelter |
1097 |
|
153 |
mmeineke |
435 |
} |
154 |
gezelter |
446 |
|
155 |
mmeineke |
449 |
void Molecule::moveCOM(double delta[3]){ |
156 |
gezelter |
610 |
double aPos[3]; |
157 |
|
|
int i, j; |
158 |
gezelter |
446 |
|
159 |
tim |
1113 |
for(i=0; i<myIntegrableObjects.size(); i++) { |
160 |
|
|
if(myIntegrableObjects[i] != NULL ) { |
161 |
gezelter |
610 |
|
162 |
tim |
1113 |
myIntegrableObjects[i]->getPos( aPos ); |
163 |
gezelter |
610 |
|
164 |
|
|
for (j=0; j< 3; j++) |
165 |
|
|
aPos[j] += delta[j]; |
166 |
gezelter |
446 |
|
167 |
tim |
1113 |
myIntegrableObjects[i]->setPos( aPos ); |
168 |
gezelter |
446 |
} |
169 |
|
|
} |
170 |
gezelter |
1097 |
|
171 |
gezelter |
1104 |
for(i=0; i<myRigidBodies.size(); i++) { |
172 |
gezelter |
1097 |
|
173 |
|
|
myRigidBodies[i]->getPos( aPos ); |
174 |
|
|
|
175 |
|
|
for (j=0; j< 3; j++) |
176 |
|
|
aPos[j] += delta[j]; |
177 |
|
|
|
178 |
|
|
myRigidBodies[i]->setPos( aPos ); |
179 |
|
|
} |
180 |
gezelter |
446 |
} |
181 |
|
|
|
182 |
gezelter |
1097 |
void Molecule::atoms2rigidBodies( void ) { |
183 |
|
|
int i; |
184 |
gezelter |
1104 |
for (i = 0; i < myRigidBodies.size(); i++) { |
185 |
|
|
myRigidBodies[i]->calcForcesAndTorques(); |
186 |
gezelter |
1097 |
} |
187 |
|
|
} |
188 |
|
|
|
189 |
mmeineke |
449 |
void Molecule::getCOM( double COM[3] ) { |
190 |
gezelter |
446 |
|
191 |
|
|
double mass, mtot; |
192 |
gezelter |
610 |
double aPos[3]; |
193 |
|
|
int i, j; |
194 |
gezelter |
446 |
|
195 |
gezelter |
610 |
for (j=0; j<3; j++) |
196 |
|
|
COM[j] = 0.0; |
197 |
|
|
|
198 |
gezelter |
446 |
mtot = 0.0; |
199 |
|
|
|
200 |
tim |
1113 |
for (i=0; i < myIntegrableObjects.size(); i++) { |
201 |
|
|
if (myIntegrableObjects[i] != NULL) { |
202 |
gezelter |
446 |
|
203 |
tim |
1113 |
mass = myIntegrableObjects[i]->getMass(); |
204 |
gezelter |
446 |
mtot += mass; |
205 |
gezelter |
610 |
|
206 |
tim |
1113 |
myIntegrableObjects[i]->getPos( aPos ); |
207 |
gezelter |
446 |
|
208 |
gezelter |
610 |
for( j = 0; j < 3; j++) |
209 |
|
|
COM[j] += aPos[j] * mass; |
210 |
|
|
|
211 |
gezelter |
446 |
} |
212 |
|
|
} |
213 |
|
|
|
214 |
gezelter |
610 |
for (j = 0; j < 3; j++) |
215 |
|
|
COM[j] /= mtot; |
216 |
gezelter |
446 |
} |
217 |
gezelter |
468 |
|
218 |
gezelter |
475 |
double Molecule::getCOMvel( double COMvel[3] ) { |
219 |
gezelter |
468 |
|
220 |
gezelter |
475 |
double mass, mtot; |
221 |
gezelter |
607 |
double aVel[3]; |
222 |
|
|
int i, j; |
223 |
gezelter |
468 |
|
224 |
gezelter |
607 |
|
225 |
|
|
for (j=0; j<3; j++) |
226 |
|
|
COMvel[j] = 0.0; |
227 |
|
|
|
228 |
gezelter |
468 |
mtot = 0.0; |
229 |
|
|
|
230 |
tim |
1113 |
for (i=0; i < myIntegrableObjects.size(); i++) { |
231 |
|
|
if (myIntegrableObjects[i] != NULL) { |
232 |
mmeineke |
489 |
|
233 |
tim |
1113 |
mass = myIntegrableObjects[i]->getMass(); |
234 |
gezelter |
468 |
mtot += mass; |
235 |
|
|
|
236 |
tim |
1113 |
myIntegrableObjects[i]->getVel(aVel); |
237 |
gezelter |
607 |
|
238 |
|
|
for (j=0; j<3; j++) |
239 |
|
|
COMvel[j] += aVel[j]*mass; |
240 |
|
|
|
241 |
gezelter |
468 |
} |
242 |
|
|
} |
243 |
|
|
|
244 |
gezelter |
607 |
for (j=0; j<3; j++) |
245 |
|
|
COMvel[j] /= mtot; |
246 |
gezelter |
468 |
|
247 |
gezelter |
475 |
return mtot; |
248 |
|
|
|
249 |
gezelter |
468 |
} |
250 |
tim |
658 |
|
251 |
|
|
double Molecule::getTotalMass() |
252 |
|
|
{ |
253 |
tim |
1113 |
|
254 |
tim |
658 |
double totalMass; |
255 |
|
|
|
256 |
|
|
totalMass = 0; |
257 |
tim |
1113 |
for(int i =0; i < myIntegrableObjects.size(); i++){ |
258 |
|
|
totalMass += myIntegrableObjects[i]->getMass(); |
259 |
tim |
658 |
} |
260 |
|
|
|
261 |
|
|
return totalMass; |
262 |
|
|
} |