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#include "SRI.hpp" |
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#ifdef IS_MPI |
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int myNode; |
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|
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// Declare the structures that will be passed by MPI |
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|
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typedef struct{ |
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char name[15]; |
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double mass; |
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double epslon; |
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double sigma; |
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double dipole; |
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int isDipole; |
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int last; // 0 -> default |
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// 1 -> tells nodes to stop listening |
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// -1 -> an error has occured. (handled in mpiForceField) |
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} atomStruct; |
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MPI_Datatype mpiAtomStructType; |
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|
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#endif |
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|
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|
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|
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TraPPE_ExFF::TraPPE_ExFF(){ |
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char fileName[200]; |
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char* ffPath; |
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char temp[200]; |
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// generate the force file name |
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#ifdef IS_MPI |
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int i; |
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int mpiError; |
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mpiError = MPI_Comm_rank(MPI_COMM_WORLD,&myNode); |
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|
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atomStruct atomProto; // mpiPrototype |
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int atomBC[3] = {15,4,2}; // block counts |
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MPI_Aint atomDspls[3]; // displacements |
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MPI_Datatype atomMbrTypes[3]; // member mpi types |
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|
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strcpy( fileName, "TraPPE_Ex.frc" ); |
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fprintf( stderr,"Trying to open %s\n", fileName ); |
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|
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// attempt to open the file in the current directory first. |
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MPI_Address(&atomProto.name, &atomDspls[0]); |
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MPI_Address(&atomProto.mass, &atomDspls[1]); |
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MPI_Address(&atomProto.isDipole, &atomDspls[2]); |
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frcFile = fopen( fileName, "r" ); |
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atomMbrTypes[0] = MPI_CHAR; |
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atomMbrTypes[1] = MPI_DOUBLE; |
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atomMbrTypes[2] = MPI_INT; |
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if( frcFile == NULL ){ |
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for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0]; |
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|
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MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType); |
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MPI_Type_commit(&mpiAtomStructType); |
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// next see if the force path enviorment variable is set |
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ffPath = getenv( ffPath_env ); |
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if( ffPath == NULL ) { |
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fprintf( stderr, |
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"Error opening the force field parameter file: %s\n" |
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"Have you tried setting the FORCE_PARAM_PATH environment " |
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"vairable?\n", |
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fileName ); |
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exit( 8 ); |
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} |
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strcpy( temp, ffPath ); |
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strcat( temp, "/" ); |
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strcat( temp, fileName ); |
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strcpy( fileName, temp ); |
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if( myNode == 0 ){ |
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#endif |
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|
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// generate the force file name |
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|
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strcpy( fileName, "TraPPE_Ex.frc" ); |
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fprintf( stderr,"Trying to open %s\n", fileName ); |
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|
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// attempt to open the file in the current directory first. |
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|
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frcFile = fopen( fileName, "r" ); |
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if( frcFile == NULL ){ |
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fprintf( stderr, |
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"Error opening the force field parameter file: %s\n" |
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"Have you tried setting the FORCE_PARAM_PATH environment " |
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"vairable?\n", |
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fileName ); |
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exit( 8 ); |
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// next see if the force path enviorment variable is set |
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|
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ffPath = getenv( ffPath_env ); |
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if( ffPath == NULL ) { |
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fprintf( stderr, |
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"Error opening the force field parameter file: %s\n" |
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"Have you tried setting the FORCE_PARAM_PATH environment " |
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"vairable?\n", |
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fileName ); |
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exit( 8 ); |
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} |
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|
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|
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strcpy( temp, ffPath ); |
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strcat( temp, "/" ); |
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strcat( temp, fileName ); |
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strcpy( fileName, temp ); |
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frcFile = fopen( fileName, "r" ); |
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|
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if( frcFile == NULL ){ |
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|
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fprintf( stderr, |
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"Error opening the force field parameter file: %s\n" |
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"Have you tried setting the FORCE_PARAM_PATH environment " |
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"vairable?\n", |
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fileName ); |
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exit( 8 ); |
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} |
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} |
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#ifdef IS_MPI |
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} |
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#endif |
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} |
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|
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TraPPE_ExFF::~TraPPE_ExFF(){ |
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fclose( frcFile ); |
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return NULL; |
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} |
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#ifdef IS_MPI |
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void add( atomStruct &info ){ |
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if( next != NULL ) next->add(info); |
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else{ |
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next = new LinkedType(); |
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strcpy(next->name, info.name); |
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next->isDipole = info.dipole; |
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next->mass = info.mass; |
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next->epslon = info.epslon; |
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next->sigma = info.sigma; |
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next->dipole = info.dipole; |
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} |
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} |
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|
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void duplicate( atomStruct &info ){ |
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strcpy(info.name, name); |
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info.isDipole = dipole; |
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info.mass = mass; |
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info.epslon = epslon; |
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info.sigma = sigma; |
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info.dipole = dipole; |
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info.last = 0; |
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} |
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|
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|
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#endif |
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|
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char name[15]; |
170 |
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int isDipole; |
171 |
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double mass; |