# | Line 1 | Line 1 | |
---|---|---|
1 | + | #include <cmath> |
2 | #include "Atom.hpp" | |
3 | #include "SRI.hpp" | |
4 | #include "AbstractClasses.hpp" | |
# | Line 42 | Line 43 | void NPTi::moveA() { | |
43 | double tt2, tb2; | |
44 | double angle; | |
45 | ||
46 | + | |
47 | tt2 = tauThermostat * tauThermostat; | |
48 | tb2 = tauBarostat * tauBarostat; | |
49 | ||
# | Line 49 | Line 51 | void NPTi::moveA() { | |
51 | instaPress = tStats->getPressure(); | |
52 | instaVol = tStats->getVolume(); | |
53 | ||
54 | < | // first evolve chi a half step |
54 | > | // first evolve chi a half step |
55 | ||
56 | chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2; | |
57 | < | eta += dt2 * ( instaVol * (instaPress - targetPressure) / (NkBT*tb2)); |
57 | > | eta += dt2 * ( instaVol * (instaPress - targetPressure) / |
58 | > | (p_convert*NkBT*tb2)); |
59 | ||
60 | for( i=0; i<nAtoms; i++ ){ | |
61 | atomIndex = i * 3; | |
# | Line 128 | Line 131 | void NPTi::moveA() { | |
131 | } | |
132 | // Scale the box after all the positions have been moved: | |
133 | ||
134 | + | cerr << "eta = " << eta |
135 | + | << "; exp(dt*eta) = " << exp(eta*dt) << "\n"; |
136 | + | |
137 | info->scaleBox(exp(dt*eta)); | |
138 | ||
139 | } | |
# | Line 149 | Line 155 | void NPTi::moveB( void ){ | |
155 | instaVol = tStats->getVolume(); | |
156 | ||
157 | chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2; | |
158 | < | eta += dt2 * ( instaVol * (instaPress - targetPressure) / (NkBT*tb2)); |
158 | > | eta += dt2 * ( instaVol * (instaPress - targetPressure) / |
159 | > | (p_convert*NkBT*tb2)); |
160 | ||
161 | for( i=0; i<nAtoms; i++ ){ | |
162 | atomIndex = i * 3; |
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