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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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using namespace std; |
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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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headAtomType = NULL; |
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currentAtomType = NULL; |
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// Init the atomStruct mpi type |
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atomStruct atomProto; // mpiPrototype |
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int atomBC[3] = {15,6,4}; // block counts |
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int atomBC[3] = {15,11,4}; // 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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void DUFF::readParams( void ){ |
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int i, a, b, c, d; |
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int identNum; |
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char* atomA; |
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char* atomB; |
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char* atomC; |
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char* atomD; |
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atomStruct atomInfo; |
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bondStruct bondInfo; |
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int isGB = 0; |
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int isLJ = 1; |
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int isEAM =0; |
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double GB_dummy = 0.0; |
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currentAtomType = headAtomType->next;; |
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while( currentAtomType != NULL ){ |
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else{ |
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sprintf( painCave.errMsg, |
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"Unknown DUFF bond type \"%s\" at line %d\n", |
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info.type, |
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bondType, |
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lineNum ); |
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painCave.isFatal = 1; |
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simError(); |
