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// Copyright 2007 Nanorex, Inc. See LICENSE file for details.
#include <stdlib.h>
#include <string>
#include "Nanorex/HDF5_SimResults.h"
using namespace Nanorex;
/* FUNCTION: main */
int main(int argc, char* argv[]) {
HDF5_SimResults* simResults = new HDF5_SimResults();
std::string message;
int status = simResults->openDataStore("Testing/shared", message);
if (status) {
printf("Couldn't open %s: %s\n", "Testing/shared", message.c_str());
exit(1);
}
status = simResults->setRunResult(1, "", message);
status = simResults->addFrameSet("frame-set-1", message);
if (status) {
printf("Error: %s\n", message.c_str());
exit(1);
}
int frameIndex = 0;
int atomIndex;
int nAtoms = 3;
float positions[nAtoms*3];
unsigned int atomIds[] = { 0, 1, 2 };
status =
simResults->setFrameAtomIds("frame-set-1", atomIds, nAtoms, message);
if (status) {
printf("Error: %s\n", message.c_str());
exit(1);
}
unsigned int atomicNumbers[] = { 8, 1, 1 };
status =
simResults->setFrameAtomicNumbers
("frame-set-1", atomicNumbers, nAtoms, message);
if (status) {
printf("Error: %s\n", message.c_str());
exit(1);
}
while (frameIndex < 50/*true*/) {
status = simResults->addFrame("frame-set-1", 0.0, frameIndex, message);
if (status) {
printf("Error: %s\n", message.c_str());
exit(1);
}
printf("Added frame: %d\n", frameIndex);
for (atomIndex = 0; atomIndex < nAtoms; atomIndex++) {
positions[atomIndex*3+0] = frameIndex * 1.0f;
positions[atomIndex*3+1] = frameIndex * 1.0f + 1.0f;
positions[atomIndex*3+2] = frameIndex * 1.0f + 2.0f;
}
status =
simResults->setFrameAtomPositions("frame-set-1", frameIndex,
positions, 3, message);
if (status) {
printf("Error: %s\n", message.c_str());
exit(1);
}
sleep(1/*2*/);
}
simResults->setRunResult(0, "", message);
return 0;
}
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