1 |
chrisfen |
1277 |
#include "GridBuilder.hpp" |
2 |
|
|
#define PI 3.14159265359 |
3 |
|
|
|
4 |
|
|
|
5 |
chrisfen |
1285 |
GridBuilder::GridBuilder(RigidBody* rb, int gridWidth) { |
6 |
chrisfen |
1280 |
rbMol = rb; |
7 |
chrisfen |
1285 |
gridwidth = gridWidth; |
8 |
|
|
thetaStep = PI / gridwidth; |
9 |
chrisfen |
1280 |
thetaMin = thetaStep / 2.0; |
10 |
|
|
phiStep = thetaStep * 2.0; |
11 |
chrisfen |
1277 |
} |
12 |
|
|
|
13 |
|
|
GridBuilder::~GridBuilder() { |
14 |
|
|
} |
15 |
|
|
|
16 |
gezelter |
1283 |
void GridBuilder::launchProbe(int forceField, vector<double> sigmaGrid, |
17 |
|
|
vector<double> sGrid, vector<double> epsGrid){ |
18 |
chrisfen |
1281 |
ofstream sigmaOut("sigma.grid"); |
19 |
|
|
ofstream sOut("s.grid"); |
20 |
|
|
ofstream epsOut("eps.grid"); |
21 |
chrisfen |
1280 |
double startDist; |
22 |
chrisfen |
1282 |
double phiVal; |
23 |
|
|
double thetaVal; |
24 |
chrisfen |
1285 |
double sigTemp, sTemp, epsTemp, sigProbe; |
25 |
chrisfen |
1280 |
double minDist = 10.0; //minimum start distance |
26 |
chrisfen |
1277 |
|
27 |
chrisfen |
1287 |
sigList = sigmaGrid; |
28 |
chrisfen |
1281 |
sList = sGrid; |
29 |
|
|
epsList = epsGrid; |
30 |
chrisfen |
1280 |
forcefield = forceField; |
31 |
chrisfen |
1285 |
|
32 |
|
|
//load the probe atom parameters |
33 |
|
|
switch(forcefield){ |
34 |
|
|
case 1:{ |
35 |
|
|
rparHe = 1.4800; |
36 |
|
|
epsHe = -0.021270; |
37 |
|
|
}; break; |
38 |
|
|
case 2:{ |
39 |
|
|
rparHe = 1.14; |
40 |
|
|
epsHe = 0.0203; |
41 |
|
|
}; break; |
42 |
|
|
case 3:{ |
43 |
|
|
rparHe = 2.28; |
44 |
|
|
epsHe = 0.020269601874; |
45 |
|
|
}; break; |
46 |
|
|
case 4:{ |
47 |
|
|
rparHe = 2.5560; |
48 |
|
|
epsHe = 0.0200; |
49 |
|
|
}; break; |
50 |
|
|
case 5:{ |
51 |
|
|
rparHe = 1.14; |
52 |
|
|
epsHe = 0.0203; |
53 |
|
|
}; break; |
54 |
|
|
} |
55 |
chrisfen |
1280 |
|
56 |
chrisfen |
1285 |
if (rparHe < 2.2) |
57 |
|
|
sigProbe = 2*rparHe/1.12246204831; |
58 |
|
|
else |
59 |
|
|
sigProbe = rparHe; |
60 |
|
|
|
61 |
|
|
//determine the start distance - we always start at least minDist away |
62 |
chrisfen |
1280 |
startDist = rbMol->findMaxExtent() + minDist; |
63 |
|
|
if (startDist < minDist) |
64 |
|
|
startDist = minDist; |
65 |
chrisfen |
1281 |
|
66 |
chrisfen |
1282 |
//set the initial orientation of the body and loop over theta values |
67 |
gezelter |
1283 |
|
68 |
chrisfen |
1285 |
for (k =0; k < gridwidth; k++) { |
69 |
gezelter |
1283 |
thetaVal = thetaMin + k*thetaStep; |
70 |
chrisfen |
1285 |
for (j=0; j < gridwidth; j++) { |
71 |
chrisfen |
1305 |
phiVal = j*phiStep + 0.5*PI; |
72 |
chrisfen |
1306 |
if (phiVal>=2*PI) |
73 |
|
|
phiVal -= 2*PI; |
74 |
gezelter |
1283 |
|
75 |
|
|
rbMol->setEuler(0.0, thetaVal, phiVal); |
76 |
|
|
|
77 |
chrisfen |
1280 |
releaseProbe(startDist); |
78 |
chrisfen |
1279 |
|
79 |
chrisfen |
1285 |
//translate the values to sigma, s, and epsilon of the rigid body |
80 |
|
|
sigTemp = 2*sigDist - sigProbe; |
81 |
|
|
sTemp = (2*(sDist - sigDist))/(0.122462048309) - sigProbe; |
82 |
|
|
epsTemp = pow(epsVal, 2)/fabs(epsHe); |
83 |
|
|
|
84 |
|
|
sigList.push_back(sigTemp); |
85 |
|
|
sList.push_back(sTemp); |
86 |
|
|
epsList.push_back(epsTemp); |
87 |
chrisfen |
1280 |
} |
88 |
|
|
} |
89 |
chrisfen |
1277 |
} |
90 |
|
|
|
91 |
|
|
void GridBuilder::releaseProbe(double farPos){ |
92 |
chrisfen |
1280 |
int tooClose; |
93 |
|
|
double tempPotEnergy; |
94 |
|
|
double interpRange; |
95 |
|
|
double interpFrac; |
96 |
chrisfen |
1277 |
|
97 |
chrisfen |
1280 |
probeCoor = farPos; |
98 |
|
|
potProgress.clear(); |
99 |
|
|
distProgress.clear(); |
100 |
|
|
tooClose = 0; |
101 |
|
|
epsVal = 0; |
102 |
|
|
rhoStep = 0.1; //the distance the probe atom moves between steps |
103 |
gezelter |
1283 |
|
104 |
chrisfen |
1280 |
while (!tooClose){ |
105 |
|
|
calcEnergy(); |
106 |
|
|
potProgress.push_back(potEnergy); |
107 |
|
|
distProgress.push_back(probeCoor); |
108 |
chrisfen |
1277 |
|
109 |
chrisfen |
1280 |
//if we've reached a new minimum, save the value and position |
110 |
|
|
if (potEnergy < epsVal){ |
111 |
|
|
epsVal = potEnergy; |
112 |
|
|
sDist = probeCoor; |
113 |
|
|
} |
114 |
chrisfen |
1277 |
|
115 |
chrisfen |
1280 |
//test if the probe reached the origin - if so, stop stepping closer |
116 |
|
|
if (probeCoor < 0){ |
117 |
|
|
sigDist = 0.0; |
118 |
|
|
tooClose = 1; |
119 |
|
|
} |
120 |
chrisfen |
1277 |
|
121 |
chrisfen |
1280 |
//test if the probe beyond the contact point - if not, take a step closer |
122 |
|
|
if (potEnergy < 0){ |
123 |
|
|
sigDist = probeCoor; |
124 |
|
|
tempPotEnergy = potEnergy; |
125 |
|
|
probeCoor -= rhoStep; |
126 |
|
|
} |
127 |
|
|
else { |
128 |
|
|
//do a linear interpolation to obtain the sigDist |
129 |
|
|
interpRange = potEnergy - tempPotEnergy; |
130 |
|
|
interpFrac = potEnergy / interpRange; |
131 |
|
|
interpFrac = interpFrac * rhoStep; |
132 |
|
|
sigDist = probeCoor + interpFrac; |
133 |
chrisfen |
1277 |
|
134 |
chrisfen |
1280 |
//end the loop |
135 |
|
|
tooClose = 1; |
136 |
|
|
} |
137 |
|
|
} |
138 |
chrisfen |
1277 |
} |
139 |
|
|
|
140 |
|
|
void GridBuilder::calcEnergy(){ |
141 |
chrisfen |
1281 |
double rXij, rYij, rZij; |
142 |
|
|
double rijSquared; |
143 |
|
|
double rValSquared, rValPowerSix; |
144 |
|
|
double atomRpar, atomEps; |
145 |
|
|
double rbAtomPos[3]; |
146 |
chrisfen |
1285 |
|
147 |
chrisfen |
1281 |
potEnergy = 0.0; |
148 |
gezelter |
1283 |
|
149 |
chrisfen |
1281 |
for(i=0; i<rbMol->getNumAtoms(); i++){ |
150 |
|
|
rbMol->getAtomPos(rbAtomPos, i); |
151 |
|
|
|
152 |
|
|
rXij = rbAtomPos[0]; |
153 |
|
|
rYij = rbAtomPos[1]; |
154 |
|
|
rZij = rbAtomPos[2] - probeCoor; |
155 |
|
|
|
156 |
|
|
rijSquared = rXij * rXij + rYij * rYij + rZij * rZij; |
157 |
|
|
|
158 |
chrisfen |
1285 |
//in the interest of keeping the code more compact, we are being less |
159 |
|
|
//efficient by placing a switch statement in the calculation loop |
160 |
chrisfen |
1281 |
switch(forcefield){ |
161 |
|
|
case 1:{ |
162 |
|
|
//we are using the CHARMm force field |
163 |
|
|
atomRpar = rbMol->getAtomRpar(i); |
164 |
|
|
atomEps = rbMol->getAtomEps(i); |
165 |
|
|
|
166 |
|
|
rValSquared = ((rparHe+atomRpar)*(rparHe+atomRpar)) / (rijSquared); |
167 |
|
|
rValPowerSix = rValSquared * rValSquared * rValSquared; |
168 |
|
|
potEnergy += sqrt(epsHe*atomEps)*(rValPowerSix * (rValPowerSix - 2.0)); |
169 |
|
|
}; break; |
170 |
|
|
|
171 |
|
|
case 2:{ |
172 |
|
|
//we are using the AMBER force field |
173 |
|
|
atomRpar = rbMol->getAtomRpar(i); |
174 |
|
|
atomEps = rbMol->getAtomEps(i); |
175 |
|
|
|
176 |
|
|
rValSquared = ((rparHe+atomRpar)*(rparHe+atomRpar)) / (rijSquared); |
177 |
|
|
rValPowerSix = rValSquared * rValSquared * rValSquared; |
178 |
|
|
potEnergy += sqrt(epsHe*atomEps)*(rValPowerSix * (rValPowerSix - 2.0)); |
179 |
|
|
}; break; |
180 |
|
|
|
181 |
|
|
case 3:{ |
182 |
|
|
//we are using Allen-Tildesley LJ parameters |
183 |
|
|
atomRpar = rbMol->getAtomRpar(i); |
184 |
|
|
atomEps = rbMol->getAtomEps(i); |
185 |
|
|
|
186 |
|
|
rValSquared = ((rparHe+atomRpar)*(rparHe+atomRpar)) / (4*rijSquared); |
187 |
|
|
rValPowerSix = rValSquared * rValSquared * rValSquared; |
188 |
|
|
potEnergy += 4*sqrt(epsHe*atomEps)*(rValPowerSix * (rValPowerSix - 1.0)); |
189 |
|
|
|
190 |
|
|
}; break; |
191 |
|
|
|
192 |
|
|
case 4:{ |
193 |
|
|
//we are using the OPLS force field |
194 |
|
|
atomRpar = rbMol->getAtomRpar(i); |
195 |
|
|
atomEps = rbMol->getAtomEps(i); |
196 |
|
|
|
197 |
|
|
rValSquared = (pow(sqrt(rparHe+atomRpar),2)) / (rijSquared); |
198 |
|
|
rValPowerSix = rValSquared * rValSquared * rValSquared; |
199 |
|
|
potEnergy += 4*sqrt(epsHe*atomEps)*(rValPowerSix * (rValPowerSix - 1.0)); |
200 |
|
|
}; break; |
201 |
|
|
|
202 |
|
|
case 5:{ |
203 |
|
|
//we are using the GAFF force field |
204 |
|
|
atomRpar = rbMol->getAtomRpar(i); |
205 |
|
|
atomEps = rbMol->getAtomEps(i); |
206 |
|
|
|
207 |
|
|
rValSquared = ((rparHe+atomRpar)*(rparHe+atomRpar)) / (rijSquared); |
208 |
|
|
rValPowerSix = rValSquared * rValSquared * rValSquared; |
209 |
|
|
potEnergy += sqrt(epsHe*atomEps)*(rValPowerSix * (rValPowerSix - 2.0)); |
210 |
|
|
}; break; |
211 |
|
|
} |
212 |
|
|
} |
213 |
|
|
} |
214 |
chrisfen |
1277 |
|
215 |
chrisfen |
1281 |
void GridBuilder::printGridFiles(){ |
216 |
|
|
ofstream sigmaOut("sigma.grid"); |
217 |
|
|
ofstream sOut("s.grid"); |
218 |
|
|
ofstream epsOut("eps.grid"); |
219 |
|
|
|
220 |
|
|
for (k=0; k<sigList.size(); k++){ |
221 |
|
|
sigmaOut << sigList[k] << "\n0\n"; |
222 |
|
|
sOut << sList[k] << "\n0\n"; |
223 |
|
|
epsOut << epsList[k] << "\n0\n"; |
224 |
|
|
} |
225 |
gezelter |
1283 |
} |
226 |
chrisfen |
1287 |
|