36 |
|
unsigned int n_oriented; // number of of atoms with orientation |
37 |
|
unsigned int ndf; // number of actual degrees of freedom |
38 |
|
unsigned int ndfRaw; // number of settable degrees of freedom |
39 |
+ |
unsigned int ndfTrans; // number of translational degrees of freedom |
40 |
|
unsigned int nZconstraints; // the number of zConstraints |
41 |
|
|
42 |
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
130 |
|
|
131 |
|
int getNDF(); |
132 |
|
int getNDFraw(); |
133 |
+ |
int getNDFtranslational(); |
134 |
|
|
135 |
|
void setBox( double newBox[3] ); |
136 |
|
void setBoxM( double newBox[3][3] ); |