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mmeineke |
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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <iostream> |
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using namespace std; |
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mmeineke |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#include <mpi++.h> |
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#endif //is_mpi |
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mmeineke |
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#include "ForceFields.hpp" |
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#include "SRI.hpp" |
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#include "simError.h" |
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mmeineke |
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#include <fortranWrappers.hpp> |
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mmeineke |
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#endif // is_mpi |
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mmeineke |
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mmeineke |
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mmeineke |
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namespace { |
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mmeineke |
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mmeineke |
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// Declare the structures that will be passed by the parser and MPI |
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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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int ident; |
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int last; // 0 -> default |
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// 1 -> in MPI: tells nodes to stop listening |
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} atomStruct; |
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mmeineke |
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mmeineke |
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int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ); |
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mmeineke |
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#ifdef IS_MPI |
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mmeineke |
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MPI_Datatype mpiAtomStructType; |
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mmeineke |
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#endif |
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mmeineke |
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} |
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mmeineke |
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//**************************************************************** |
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// begins the actual forcefield stuff. |
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//**************************************************************** |
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LJ_FF::LJ_FF(){ |
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char fileName[200]; |
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char* ffPath_env = "FORCE_PARAM_PATH"; |
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char* ffPath; |
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char temp[200]; |
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char errMsg[1000]; |
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// do the funtion wrapping |
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mmeineke |
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wrapMeFF( this ); |
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mmeineke |
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#ifdef IS_MPI |
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int i; |
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// ********************************************************************** |
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// Init the atomStruct mpi type |
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atomStruct atomProto; // mpiPrototype |
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int atomBC[3] = {15,3,2}; // 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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MPI_Address(&atomProto.name, &atomDspls[0]); |
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MPI_Address(&atomProto.mass, &atomDspls[1]); |
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MPI_Address(&atomProto.ident, &atomDspls[2]); |
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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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for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0]; |
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MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType); |
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MPI_Type_commit(&mpiAtomStructType); |
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// *********************************************************************** |
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if( worldRank == 0 ){ |
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#endif |
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// generate the force file name |
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strcpy( fileName, "LJ_FF.frc" ); |
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// fprintf( stderr,"Trying to open %s\n", fileName ); |
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// attempt to open the file in the current directory first. |
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frcFile = fopen( fileName, "r" ); |
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if( frcFile == NULL ){ |
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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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mmeineke |
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STR_DEFINE(ffPath, FRC_PATH ); |
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mmeineke |
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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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if( frcFile == NULL ){ |
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sprintf( painCave.errMsg, |
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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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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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} |
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sprintf( checkPointMsg, "LJ_FF file opened sucessfully." ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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LJ_FF::~LJ_FF(){ |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif // is_mpi |
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fclose( frcFile ); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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void LJ_FF::initializeAtoms( void ){ |
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class LinkedType { |
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public: |
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LinkedType(){ |
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next = NULL; |
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name[0] = '\0'; |
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} |
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~LinkedType(){ if( next != NULL ) delete next; } |
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LinkedType* find(char* key){ |
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if( !strcmp(name, key) ) return this; |
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if( next != NULL ) return next->find(key); |
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return NULL; |
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} |
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void add( atomStruct &info ){ |
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// check for duplicates |
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if( !strcmp( info.name, name ) ){ |
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sprintf( painCave.errMsg, |
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"Duplicate LJ atom type \"%s\" found in " |
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"the LJ_FF param file./n", |
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name ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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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->mass = info.mass; |
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next->epslon = info.epslon; |
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next->sigma = info.sigma; |
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next->ident = info.ident; |
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} |
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} |
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#ifdef IS_MPI |
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void duplicate( atomStruct &info ){ |
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strcpy(info.name, name); |
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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.ident = ident; |
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info.last = 0; |
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} |
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#endif |
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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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int ident; |
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LinkedType* next; |
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}; |
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LinkedType* headAtomType; |
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LinkedType* currentAtomType; |
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atomStruct info; |
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info.last = 1; // initialize last to have the last set. |
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// if things go well, last will be set to 0 |
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int i; |
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int identNum; |
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Atom** the_atoms; |
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int nAtoms; |
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the_atoms = entry_plug->atoms; |
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nAtoms = entry_plug->n_atoms; |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif |
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// read in the atom types. |
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headAtomType = new LinkedType; |
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fastForward( "AtomTypes", "initializeAtoms" ); |
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// we are now at the AtomTypes section. |
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eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
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lineNum++; |
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// read a line, and start parseing out the atom types |
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if( eof_test == NULL ){ |
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sprintf( painCave.errMsg, |
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"Error in reading Atoms from force file at line %d.\n", |
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lineNum ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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identNum = 1; |
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// stop reading at end of file, or at next section |
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while( readLine[0] != '#' && eof_test != NULL ){ |
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// toss comment lines |
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if( readLine[0] != '!' ){ |
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// the parser returns 0 if the line was blank |
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if( parseAtomLJ( readLine, lineNum, info ) ){ |
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info.ident = identNum; |
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headAtomType->add( info );; |
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identNum++; |
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} |
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} |
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eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
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lineNum++; |
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} |
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#ifdef IS_MPI |
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// send out the linked list to all the other processes |
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sprintf( checkPointMsg, |
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"LJ_FF atom structures read successfully." ); |
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MPIcheckPoint(); |
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currentAtomType = headAtomType->next; //skip the first element who is a place holder. |
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while( currentAtomType != NULL ){ |
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currentAtomType->duplicate( info ); |
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sendFrcStruct( &info, mpiAtomStructType ); |
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sprintf( checkPointMsg, |
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"successfully sent lJ force type: \"%s\"\n", |
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info.name ); |
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MPIcheckPoint(); |
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currentAtomType = currentAtomType->next; |
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} |
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info.last = 1; |
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sendFrcStruct( &info, mpiAtomStructType ); |
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} |
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else{ |
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// listen for node 0 to send out the force params |
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MPIcheckPoint(); |
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headAtomType = new LinkedType; |
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recieveFrcStruct( &info, mpiAtomStructType ); |
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while( !info.last ){ |
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headAtomType->add( info ); |
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MPIcheckPoint(); |
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recieveFrcStruct( &info, mpiAtomStructType ); |
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} |
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} |
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#endif // is_mpi |
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// call new A_types in fortran |
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int isError; |
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mmeineke |
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// dummy variables |
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int isLJ = 1; |
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int isDipole = 0; |
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int isSSD = 0; |
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int isGB = 0; |
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double w0 = 0.0; |
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double v0 = 0.0; |
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double dipole = 0.0; |
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344 |
mmeineke |
270 |
currentAtomType = headAtomType; |
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while( currentAtomType != NULL ){ |
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if( currentAtomType->name[0] != '\0' ){ |
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isError = 0; |
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mmeineke |
296 |
newAtype( &(currentAtomType->ident), |
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&(currentAtomType->mass), |
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&(currentAtomType->epslon), |
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&(currentAtomType->sigma), |
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&isLJ, &isSSD, &isDipole, &isGB, &w0, &v0, &dipole, |
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&isError ); |
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mmeineke |
270 |
if( isError ){ |
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sprintf( painCave.errMsg, |
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"Error initializing the \"%s\" atom type in fortran\n", |
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currentAtomType->name ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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currentAtomType = currentAtomType->next; |
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} |
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#ifdef IS_MPI |
367 |
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sprintf( checkPointMsg, |
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"LJ_FF atom structures successfully sent to fortran\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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// initialize the atoms |
375 |
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double bigSigma = 0.0; |
377 |
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Atom* thisAtom; |
378 |
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379 |
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for( i=0; i<nAtoms; i++ ){ |
380 |
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currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
382 |
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if( currentAtomType == NULL ){ |
383 |
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sprintf( painCave.errMsg, |
384 |
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"AtomType error, %s not found in force file.\n", |
385 |
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the_atoms[i]->getType() ); |
386 |
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painCave.isFatal = 1; |
387 |
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simError(); |
388 |
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} |
389 |
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390 |
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the_atoms[i]->setMass( currentAtomType->mass ); |
391 |
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the_atoms[i]->setEpslon( currentAtomType->epslon ); |
392 |
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the_atoms[i]->setSigma( currentAtomType->sigma ); |
393 |
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the_atoms[i]->setIdent( currentAtomType->ident ); |
394 |
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the_atoms[i]->setLJ(); |
395 |
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396 |
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if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
397 |
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} |
398 |
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399 |
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400 |
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#ifdef IS_MPI |
401 |
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double tempBig = bigSigma; |
402 |
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MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
403 |
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#endif //is_mpi |
404 |
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405 |
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//calc rCut and rList |
406 |
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407 |
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entry_plug->rCut = 2.5 * bigSigma; |
408 |
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if(entry_plug->rCut > (entry_plug->box_x / 2.0)) entry_plug->rCut = entry_plug->box_x / 2.0; |
409 |
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if(entry_plug->rCut > (entry_plug->box_y / 2.0)) entry_plug->rCut = entry_plug->box_y / 2.0; |
410 |
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if(entry_plug->rCut > (entry_plug->box_z / 2.0)) entry_plug->rCut = entry_plug->box_z / 2.0; |
411 |
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412 |
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entry_plug->rList = entry_plug->rCut + 1.0; |
413 |
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414 |
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// clean up the memory |
415 |
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416 |
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delete headAtomType; |
417 |
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418 |
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#ifdef IS_MPI |
419 |
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sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" ); |
420 |
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MPIcheckPoint(); |
421 |
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#endif // is_mpi |
422 |
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|
423 |
mmeineke |
299 |
this->initFortran(); |
424 |
mmeineke |
270 |
entry_plug->refreshSim(); |
425 |
mmeineke |
296 |
|
426 |
mmeineke |
270 |
} |
427 |
|
|
|
428 |
|
|
void LJ_FF::initializeBonds( bond_pair* the_bonds ){ |
429 |
|
|
|
430 |
|
|
if( entry_plug->n_bonds ){ |
431 |
|
|
sprintf( painCave.errMsg, |
432 |
|
|
"LJ_FF does not support bonds.\n" ); |
433 |
|
|
painCave.isFatal = 1; |
434 |
|
|
simError(); |
435 |
|
|
} |
436 |
|
|
#ifdef IS_MPI |
437 |
|
|
MPIcheckPoint(); |
438 |
|
|
#endif // is_mpi |
439 |
|
|
|
440 |
|
|
} |
441 |
|
|
|
442 |
|
|
void LJ_FF::initializeBends( bend_set* the_bends ){ |
443 |
|
|
|
444 |
|
|
if( entry_plug->n_bends ){ |
445 |
|
|
sprintf( painCave.errMsg, |
446 |
|
|
"LJ_FF does not support bends.\n" ); |
447 |
|
|
painCave.isFatal = 1; |
448 |
|
|
simError(); |
449 |
|
|
} |
450 |
|
|
#ifdef IS_MPI |
451 |
|
|
MPIcheckPoint(); |
452 |
|
|
#endif // is_mpi |
453 |
|
|
|
454 |
|
|
} |
455 |
|
|
|
456 |
|
|
void LJ_FF::initializeTorsions( torsion_set* the_torsions ){ |
457 |
|
|
|
458 |
|
|
if( entry_plug->n_torsions ){ |
459 |
|
|
sprintf( painCave.errMsg, |
460 |
|
|
"LJ_FF does not support torsions.\n" ); |
461 |
|
|
painCave.isFatal = 1; |
462 |
|
|
simError(); |
463 |
|
|
} |
464 |
|
|
#ifdef IS_MPI |
465 |
|
|
MPIcheckPoint(); |
466 |
|
|
#endif // is_mpi |
467 |
|
|
|
468 |
|
|
} |
469 |
|
|
|
470 |
|
|
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
471 |
|
|
|
472 |
|
|
int foundText = 0; |
473 |
|
|
char* the_token; |
474 |
|
|
|
475 |
|
|
rewind( frcFile ); |
476 |
|
|
lineNum = 0; |
477 |
|
|
|
478 |
|
|
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
479 |
|
|
lineNum++; |
480 |
|
|
if( eof_test == NULL ){ |
481 |
|
|
sprintf( painCave.errMsg, "Error fast forwarding force file for %s: " |
482 |
|
|
" file is empty.\n", |
483 |
|
|
searchOwner ); |
484 |
|
|
painCave.isFatal = 1; |
485 |
|
|
simError(); |
486 |
|
|
} |
487 |
|
|
|
488 |
|
|
|
489 |
|
|
while( !foundText ){ |
490 |
|
|
while( eof_test != NULL && readLine[0] != '#' ){ |
491 |
|
|
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
492 |
|
|
lineNum++; |
493 |
|
|
} |
494 |
|
|
if( eof_test == NULL ){ |
495 |
|
|
sprintf( painCave.errMsg, |
496 |
|
|
"Error fast forwarding force file for %s at " |
497 |
|
|
"line %d: file ended unexpectedly.\n", |
498 |
|
|
searchOwner, |
499 |
|
|
lineNum ); |
500 |
|
|
painCave.isFatal = 1; |
501 |
|
|
simError(); |
502 |
|
|
} |
503 |
|
|
|
504 |
|
|
the_token = strtok( readLine, " ,;\t#\n" ); |
505 |
|
|
foundText = !strcmp( stopText, the_token ); |
506 |
|
|
|
507 |
|
|
if( !foundText ){ |
508 |
|
|
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
509 |
|
|
lineNum++; |
510 |
|
|
|
511 |
|
|
if( eof_test == NULL ){ |
512 |
|
|
sprintf( painCave.errMsg, |
513 |
|
|
"Error fast forwarding force file for %s at " |
514 |
|
|
"line %d: file ended unexpectedly.\n", |
515 |
|
|
searchOwner, |
516 |
|
|
lineNum ); |
517 |
|
|
painCave.isFatal = 1; |
518 |
|
|
simError(); |
519 |
|
|
} |
520 |
|
|
} |
521 |
|
|
} |
522 |
|
|
} |
523 |
|
|
|
524 |
|
|
|
525 |
|
|
|
526 |
mmeineke |
291 |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){ |
527 |
mmeineke |
270 |
|
528 |
|
|
char* the_token; |
529 |
|
|
|
530 |
|
|
the_token = strtok( lineBuffer, " \n\t,;" ); |
531 |
|
|
if( the_token != NULL ){ |
532 |
|
|
|
533 |
|
|
strcpy( info.name, the_token ); |
534 |
|
|
|
535 |
|
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
536 |
|
|
sprintf( painCave.errMsg, |
537 |
|
|
"Error parseing AtomTypes: line %d\n", lineNum ); |
538 |
|
|
painCave.isFatal = 1; |
539 |
|
|
simError(); |
540 |
|
|
} |
541 |
|
|
|
542 |
|
|
info.mass = atof( the_token ); |
543 |
|
|
|
544 |
|
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
545 |
|
|
sprintf( painCave.errMsg, |
546 |
|
|
"Error parseing AtomTypes: line %d\n", lineNum ); |
547 |
|
|
painCave.isFatal = 1; |
548 |
|
|
simError(); |
549 |
|
|
} |
550 |
|
|
|
551 |
|
|
info.epslon = atof( the_token ); |
552 |
|
|
|
553 |
|
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
554 |
|
|
sprintf( painCave.errMsg, |
555 |
|
|
"Error parseing AtomTypes: line %d\n", lineNum ); |
556 |
|
|
painCave.isFatal = 1; |
557 |
|
|
simError(); |
558 |
|
|
} |
559 |
|
|
|
560 |
|
|
info.sigma = atof( the_token ); |
561 |
|
|
|
562 |
|
|
return 1; |
563 |
|
|
} |
564 |
|
|
else return 0; |
565 |
|
|
} |