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Commit bfb50695 authored by Benjamin Pampel's avatar Benjamin Pampel Committed by Giovanni Bussi
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PBC for interval not centered on origin

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src/ves/MD_LinearExpansionPES.cpp
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......@@ -541,7 +541,7 @@ int MD_LinearExpansionPES::main( FILE* in, FILE* out, PLMD::Communicator& pc) {
for(unsigned int k=0; k<dim; k++) {
positions[0][k] = initPos[inter.Get_rank()][k];
if(periodic[k]) {
positions[0][k] = positions[0][k] - floor(positions[0][k]/interval_range[k]+0.5)*interval_range[k];
positions[0][k] = positions[0][k] - floor((positions[0][k]-interval_min[k])/interval_range[k])*interval_range[k];
}
else {
if(positions[0][k]>interval_max[k]) {positions[0][k]=interval_max[k];}
......@@ -591,7 +591,7 @@ int MD_LinearExpansionPES::main( FILE* in, FILE* out, PLMD::Communicator& pc) {
positions[0][k] = positions[0][k] + tstep*velocities[0][k];
if(periodic[k]) {
positions[0][k] = positions[0][k] - floor(positions[0][k]/interval_range[k]+0.5)*interval_range[k];
positions[0][k] = positions[0][k] - floor((positions[0][k]-interval_min[k])/interval_range[k])*interval_range[k];
}
else {
if(positions[0][k]>interval_max[k]) {
......
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