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#include "ReadWrite.hpp" |
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#include "ExtendedSystem.hpp" |
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#include "simError.h" |
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extern "C"{ |
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void v_constrain_a_( double &dt, int &n_atoms, double* mass, |
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double* Fx, double* Fy, double* Fz, |
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int &n_constrained, double *constr_sqr, |
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int* constr_i, int* constr_j, |
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double &box_x, double &box_y, double &box_z ); |
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double &box_x, double &box_y, double &box_z, |
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int &isError ); |
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void v_constrain_b_( double &dt, int &n_atoms, double* mass, |
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double* Rx, double* Ry, double* Rz, |
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double &Kinetic, |
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int &n_constrained, double *constr_sqr, |
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int* constr_i, int* constr_j, |
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double &box_x, double &box_y, double &box_z ); |
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double &box_x, double &box_y, double &box_z, |
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int &isError); |
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} |
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int status_n = (int)( statusTime / dt ); |
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int vel_n = (int)( thermalTime / dt ); |
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int isError; |
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Thermo *tStats = new Thermo( entry_plug ); |
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StatWriter* e_out = new StatWriter( entry_plug ); |
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} |
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isError = 0; |
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v_constrain_a_( dt, c_natoms, c_mass, Rx, Ry, Rz, Vx, Vy, Vz, |
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Fx, Fy, Fz, |
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c_n_constrained, c_constrained_dsqr, |
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c_constrained_i, c_constrained_j, |
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c_box_x, c_box_y, c_box_z ); |
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c_box_x, c_box_y, c_box_z, |
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isError); |
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if( isError ){ |
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|
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sprintf( painCave.errMsg, |
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"Constraint Failure in Fortran move A\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"succesful return from move a.\n" ); |
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MPIcheckPoint(); |
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#endif //is_mpi |
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for( j=0; j<c_natoms; j++ ){ |
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c_atoms[j]->setX(Rx[j]); |
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} |
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isError = 0; |
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v_constrain_b_( dt, c_natoms, c_mass, Rx, Ry, Rz, Vx, Vy, Vz, |
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Fx, Fy, Fz, |
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kE, c_n_constrained, c_constrained_dsqr, |
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c_constrained_i, c_constrained_j, |
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c_box_x, c_box_y, c_box_z ); |
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c_box_x, c_box_y, c_box_z, isError ); |
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if( isError ){ |
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sprintf( painCave.errMsg, |
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"Constraint Failure in Fortran move B\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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#ifdef IS_MPI |
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sprintf( checkPointMsg, |
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"succesful return from move B.\n" ); |
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MPIcheckPoint(); |
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|
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#endif //is_mpi |
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for( j=0; j<c_natoms; j++ ){ |
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c_atoms[j]->setX(Rx[j]); |