[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/EAM

Comparing trunk/OOPSE/libmdtools/EAM_FF.cpp (file contents):
Revision 814 by mmeineke, Thu Oct 23 19:57:25 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC

#	Line 1 \| Line 1
1	<	#include <cstdlib>
2	<	#include <cstdio>
3	<	#include <cstring>
1	>	#include <stdlib.h>
2	>	#include <stdio.h>
3	>	#include <string.h>
4
5		#include <iostream>
6		using namespace std;
#	Line 267 \| Line 267 \| void EAM_FF::calcRcut( void ){
267
268		void EAM_FF::calcRcut( void ){
269
270	<	#ifdef IS_MPI
270	>	#ifdef IS_MPI
271		double tempEamRcut = eamRcut;
272		MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
273		MPI_COMM_WORLD);
274		#endif //is_mpi
275	<	entry_plug->setRcut(eamRcut);
275	>	entry_plug->setDefaultRcut(eamRcut);
276		}
277
278
#	Line 407 \| Line 407 \| void EAM_FF::readParams( void ){
407		MPIcheckPoint();
408
409		headAtomType = new LinkedAtomType;
410	<	recieveFrcStruct( &info, mpiAtomStructType );
410	>	receiveFrcStruct( &info, mpiAtomStructType );
411
412		while( !info.last ){
413
#	Line 433 \| Line 433 \| void EAM_FF::readParams( void ){
433
434		MPIcheckPoint();
435
436	<	recieveFrcStruct( &info, mpiAtomStructType );
436	>	receiveFrcStruct( &info, mpiAtomStructType );
437
438
439		}
#	Line 449 \| Line 449 \| void EAM_FF::readParams( void ){
449		int isDipole = 0;
450		int isSSD = 0;
451		int isGB = 0;
452	<	int isEAM= 1;
452	>	int isEAM = 1;
453	>	int isCharge = 0;
454		double dipole = 0.0;
455	+	double charge = 0.0;
456		double eamSigma = 0.0;
457		double eamEpslon = 0.0;
458
#	Line 465 \| Line 467 \| void EAM_FF::readParams( void ){
467		&isDipole,
468		&isGB,
469		&isEAM,
470	+	&isCharge,
471		&eamEpslon,
472		&eamSigma,
473	+	&charge,
474		&dipole,
475		&isError );
476		if( isError ){

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