[ViewVC] Diff of: group/trunk/mdtools/md

Comparing trunk/mdtools/md_code/Symplectic.cpp (file contents):
Revision 134 by chuckv, Fri Oct 11 15:09:09 2002 UTC vs.
Revision 238 by mmeineke, Fri Jan 17 21:53:36 2003 UTC

#	Line 4 \| Line 4
4		#include "Integrator.hpp"
5		#include "Thermo.hpp"
6		#include "ReadWrite.hpp"
7	+	#include "ForceField.hpp"
8	+	#include "simError.h"
9
8	–
10		extern "C"{
11
12		void v_constrain_a_( double &dt, int &n_atoms, double* mass,
#	Line 34 \| Line 35 \| *Symplectic::Symplectic( SimInfo the_entry_plug ){**
35		isFirst = 1;
36
37		srInteractions = entry_plug->sr_interactions;
37	–	longRange = entry_plug->longRange;
38		nSRI = entry_plug->n_SRI;
39
40		// give a little love back to the SimInfo object
#	Line 141 \| Line 141 \| void Symplectic::integrate( void ){
141		int sample_n = (int)( sampleTime / dt );
142		int status_n = (int)( statusTime / dt );
143		int vel_n = (int)( thermalTime / dt );
144	+
145	+	ForceFields *ff = entry_plug->
146
147		Thermo *tStats = new Thermo( entry_plug );
148
149		StatWriter* e_out = new StatWriter( entry_plug );
150		DumpWriter* dump_out = new DumpWriter( entry_plug );
149	–
151
152		Atom** atoms = entry_plug->atoms;
153		DirectionalAtom* dAtom;
#	Line 155 \| Line 156 \| void Symplectic::integrate( void ){
156		// initialize the forces the before the first step
157
158
159	+
160		for(i = 0; i < nAtoms; i++){
161		atoms[i]->zeroForces();
162		}

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