49 |
|
* Simulation |
50 |
|
* Every snapshot class will contain one DataStorage for atoms and one DataStorage |
51 |
|
* for rigid bodies. |
52 |
– |
* @see SimData |
52 |
|
*/ |
53 |
|
class Snapshot { |
54 |
|
public: |
92 |
|
} |
93 |
|
|
94 |
|
/** Sets the H-Matrix */ |
95 |
< |
void setHamt(const Mat3x3d& m) { |
95 |
> |
void setHmat(const Mat3x3d& m) { |
96 |
|
hmat_ = m; |
97 |
|
invHmat_ = hmat_.inverse(); |
98 |
+ |
|
99 |
+ |
//notify fortran Hmat is changed |
100 |
+ |
double fortranHmat[9]; |
101 |
+ |
double fortranInvHmat[9]; |
102 |
+ |
hmat_.getArray(fortranHmat); |
103 |
+ |
invHmat_.getArray(fortranInvHmat); |
104 |
+ |
setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_); |
105 |
|
} |
106 |
|
|
107 |
+ |
void getVolume() { |
108 |
+ |
return hmat_.determinant(); |
109 |
+ |
} |
110 |
+ |
|
111 |
|
/** Returns the inverse H-Matrix */ |
112 |
|
Mat3x3d getInvHmat() { |
113 |
|
return invHmat_; |
114 |
|
} |
115 |
|
|
116 |
+ |
/** Wrapping the vector according to periodic boundary condition*/ |
117 |
+ |
void wrapVector(Vector3d& v); |
118 |
+ |
|
119 |
+ |
|
120 |
|
double getTimeStamp() { |
121 |
|
return timeStamp_; |
122 |
|
} |
123 |
|
|
124 |
|
void setTimeStamp(double timeStamp) { |
125 |
|
timeStamp_ =timeStamp; |
126 |
+ |
//time at statData is redundant |
127 |
+ |
statData[Stats::TIME] = timeStamp_; |
128 |
|
} |
129 |
|
|
130 |
+ |
double getChi() { |
131 |
+ |
return chi_; |
132 |
+ |
} |
133 |
+ |
|
134 |
+ |
void setChi(double chi) { |
135 |
+ |
chi_ = chi; |
136 |
+ |
} |
137 |
+ |
|
138 |
+ |
double getIntegralOfChiDt() { |
139 |
+ |
return integralOfChiDt_; |
140 |
+ |
} |
141 |
+ |
|
142 |
+ |
void setIntegralOfChiDt(double integralOfChiDt) { |
143 |
+ |
integralOfChiDt_ = integralOfChiDt; |
144 |
+ |
} |
145 |
+ |
|
146 |
+ |
Mat3x3d getEta() { |
147 |
+ |
return eta_; |
148 |
+ |
} |
149 |
+ |
|
150 |
+ |
void setEta(const Mat3x3d& eta) { |
151 |
+ |
eta_ = eta; |
152 |
+ |
} |
153 |
+ |
|
154 |
|
DataStorage atomData; |
155 |
|
DataStorage rigidbodyData; |
156 |
|
Stats statData; |
157 |
|
|
158 |
|
private: |
159 |
|
double timeStamp_; |
160 |
+ |
|
161 |
|
Mat3x3d hmat_; |
162 |
|
Mat3x3d invHmat_; |
163 |
+ |
int orthoRhombic_; |
164 |
+ |
|
165 |
+ |
double chi_; |
166 |
+ |
double integralOfChiDt_; |
167 |
+ |
Mat3x3d eta_; |
168 |
+ |
|
169 |
|
int id_; /**< identification number of the snapshot */ |
170 |
|
}; |
171 |
|
|