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#include <iostream> |
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#include <cmath> |
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#include <math.h> |
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#include <stdio.h> |
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#include <stdlib.h> |
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InitializeFromFile::InitializeFromFile( char *in_name ){ |
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std::cerr << "Hello from Initialize from file.\n"; |
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#ifdef IS_MPI |
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if (worldRank == 0) { |
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#endif |
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void InitializeFromFile :: readInit( SimInfo* the_simnfo ){ |
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int i, j, done, which_node, which_atom; // loop counter |
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int i, j; |
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#ifdef IS_MPI |
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int done, which_node, which_atom; // loop counter |
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#endif //is_mpi |
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const int BUFFERSIZE = 2000; // size of the read buffer |
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int n_atoms; // the number of atoms |
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char read_buffer[BUFFERSIZE]; //the line buffer for reading |
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#ifdef IS_MPI |
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char send_buffer[BUFFERSIZE]; |
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#endif |
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char *eof_test; // ptr to see when we reach the end of the file |
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char *parseErr; |
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int procIndex; |
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double currTime; |
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double boxMat[9]; |
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double theBoxMat3[3][3]; |
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n_atoms = atoi( read_buffer ); |
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Atom **atoms = simnfo->atoms; |
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DirectionalAtom* dAtom; |
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if( n_atoms != simnfo->n_atoms ){ |
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sprintf( painCave.errMsg, |
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"Initialize from File error. %s n_atoms, %d, " |
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eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
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if( eof_test == NULL ){ |
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sprintf( painCave.errMsg, |
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"Error reading 1st line of %d \n ",c_in_name); |
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"Error reading 1st line of %s \n ",c_in_name); |
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haveError = 1; |
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simError(); |
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} |
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n_atoms = atoi( read_buffer ); |
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Atom **atoms = simnfo->atoms; |
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DirectionalAtom* dAtom; |
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// Check to see that the number of atoms in the intial configuration file is the |
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// same as declared in simBass. |
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Atom **atoms = simnfo->atoms; |
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DirectionalAtom* dAtom; |
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int j, n_atoms, atomIndex; |
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int n_atoms, atomIndex; |
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#ifdef IS_MPI |
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int j; |
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n_atoms = mpiSim->getTotAtoms(); |
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atomIndex=-1; |
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for (j=0; j < mpiSim->getMyNlocal(); j++) { |
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double &time ){ |
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char *foo; // the pointer to the current string token |
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int j; |
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// set the string tokenizer |
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