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#include "brains/Exclude.hpp" |
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#include "io/Globals.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "types/MoleculeStamp.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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#include "utils/PropertyMap.hpp" |
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|
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/** Returns the center of the mass of the whole system.*/ |
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Vector3d getCom(); |
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/** Returns the center of the mass and Center of Mass velocity of the whole system.*/ |
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void getComAll(Vector3d& com,Vector3d& comVel); |
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|
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/** Returns intertia tensor for the entire system and system Angular Momentum.*/ |
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void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum); |
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|
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/** Returns system angular momentum */ |
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Vector3d getAngularMomentum(); |
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|
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/** main driver function to interact with fortran during the initialization and molecule migration */ |
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void update(); |
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/** Figure out the radius of cutoff, radius of switching function and pass them to fortran */ |
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void setupCutoff(); |
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|
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/** Figure out which coulombic correction method to use and pass to fortran */ |
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void setupElectrostaticSummationMethod( int isError ); |
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|
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/** Calculates the number of degress of freedom in the whole system */ |
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void calcNdf(); |
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void calcNdfRaw(); |