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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13510 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-07-02 14:26:05 +00:00
parent 38af3b0ffb
commit 050244f229
4 changed files with 24 additions and 4 deletions
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4
src/domain.cpp
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@ -72,6 +72,10 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
boundary[1][0] = boundary[1][1] = 0; boundary[1][0] = boundary[1][1] = 0;
boundary[2][0] = boundary[2][1] = 0; boundary[2][0] = boundary[2][1] = 0;
minxlo = minxhi = 0.0;
minylo = minyhi = 0.0;
minzlo = minzhi = 0.0;
triclinic = 0; triclinic = 0;
tiltsmall = 1; tiltsmall = 1;

10
src/read_restart.cpp
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@ -60,7 +60,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
SPECIAL_LJ,SPECIAL_COUL, SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER, MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC, MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT}; IMAGEINT,BOUNDMIN};
#define LB_FACTOR 1.1 #define LB_FACTOR 1.1
@ -794,6 +794,14 @@ void ReadRestart::header(int incompatible)
domain->nonperiodic = 2; domain->nonperiodic = 2;
} }
} else if (flag == BOUNDMIN) {
double minbound[6];
read_int();
read_double_vec(6,minbound);
domain->minxlo = minbound[0]; domain->minxhi = minbound[1];
domain->minylo = minbound[2]; domain->minyhi = minbound[3];
domain->minzlo = minbound[4]; domain->minzhi = minbound[5];
// create new AtomVec class using any stored args // create new AtomVec class using any stored args
} else if (flag == ATOM_STYLE) { } else if (flag == ATOM_STYLE) {

4
src/update.cpp
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@ -141,7 +141,7 @@ void Update::set_units(const char *style)
force->hplanck = 95.306976368; force->hplanck = 95.306976368;
force->mvv2e = 48.88821291 * 48.88821291; force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291; force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->mv2d = 1.0 / 0.602214179; force->mv2d = 1.0 / 0.602214129;
force->nktv2p = 68568.415; force->nktv2p = 68568.415;
force->qqr2e = 332.06371; force->qqr2e = 332.06371;
force->qe2f = 23.060549; force->qe2f = 23.060549;
@ -162,7 +162,7 @@ void Update::set_units(const char *style)
force->hplanck = 4.135667403e-3; force->hplanck = 4.135667403e-3;
force->mvv2e = 1.0364269e-4; force->mvv2e = 1.0364269e-4;
force->ftm2v = 1.0 / 1.0364269e-4; force->ftm2v = 1.0 / 1.0364269e-4;
force->mv2d = 1.0 / 0.602214179; force->mv2d = 1.0 / 0.602214129;
force->nktv2p = 1.6021765e6; force->nktv2p = 1.6021765e6;
force->qqr2e = 14.399645; force->qqr2e = 14.399645;
force->qe2f = 1.0; force->qe2f = 1.0;

10
src/write_restart.cpp
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@ -59,7 +59,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
SPECIAL_LJ,SPECIAL_COUL, SPECIAL_LJ,SPECIAL_COUL,
MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER, MASS,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER,
MULTIPROC,MPIIO,PROCSPERFILE,PERPROC, MULTIPROC,MPIIO,PROCSPERFILE,PERPROC,
IMAGEINT}; IMAGEINT,BOUNDMIN};
enum{IGNORE,WARN,ERROR}; // same as thermo.cpp enum{IGNORE,WARN,ERROR}; // same as thermo.cpp
@ -454,6 +454,14 @@ void WriteRestart::header()
write_int(ZPERIODIC,domain->zperiodic); write_int(ZPERIODIC,domain->zperiodic);
write_int_vec(BOUNDARY,6,&domain->boundary[0][0]); write_int_vec(BOUNDARY,6,&domain->boundary[0][0]);
// added field for shrink-wrap boundaries with minimum - 2 Jul 2015
double minbound[6];
minbound[0] = domain->minxlo; minbound[1] = domain->minxhi;
minbound[2] = domain->minylo; minbound[3] = domain->minyhi;
minbound[4] = domain->minzlo; minbound[5] = domain->minzhi;
write_double_vec(BOUNDMIN,6,minbound);
// write atom_style and its args // write atom_style and its args
write_string(ATOM_STYLE,atom->atom_style); write_string(ATOM_STYLE,atom->atom_style);