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put consistent definition of INVOKED_* constants as enumerator into compute.h

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This commit is contained in:
Axel Kohlmeyer
2021-01-31 20:13:47 -05:00
parent 222d842b45
commit 48f15e485d
33 changed files with 187 additions and 243 deletions
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5
src/KOKKOS/compute_coord_atom_kokkos.cpp
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@ -27,7 +27,6 @@
using namespace LAMMPS_NS;
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -113,9 +112,9 @@ void ComputeCoordAtomKokkos<DeviceType>::compute_peratom()
}
if (cstyle == ORIENT) {
if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
if (!(c_orientorder->invoked_flag & Compute::INVOKED_PERATOM)) {
c_orientorder->compute_peratom();
c_orientorder->invoked_flag |= INVOKED_PERATOM;
c_orientorder->invoked_flag |= Compute::INVOKED_PERATOM;
}
nqlist = c_orientorder->nqlist;
normv = c_orientorder->array_atom;

5
src/LATTE/fix_latte.cpp
View File

@ -49,7 +49,6 @@ extern "C" {
// difficult to debug crashes or memory corruption.
#define LATTE_ABIVERSION 20180622
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -248,9 +247,9 @@ void FixLatte::post_force(int vflag)
if (coulomb) {
modify->clearstep_compute();
if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
if (!(c_pe->invoked_flag & Compute::INVOKED_PERATOM)) {
c_pe->compute_peratom();
c_pe->invoked_flag |= INVOKED_PERATOM;
c_pe->invoked_flag |= Compute::INVOKED_PERATOM;
}
modify->addstep_compute(update->ntimestep+1);

1
src/REPLICA/compute_event_displace.cpp
View File

@ -28,7 +28,6 @@
using namespace LAMMPS_NS;
#define INVOKED_SCALAR 1
/* ---------------------------------------------------------------------- */

5
src/USER-DIFFRACTION/fix_saed_vtk.cpp
View File

@ -35,7 +35,6 @@ enum{COMPUTE};
enum{ONE,RUNNING,WINDOW};
enum{FIRST,MULTI};
#define INVOKED_VECTOR 2
/* ---------------------------------------------------------------------- */
@ -357,9 +356,9 @@ void FixSAEDVTK::invoke_vector(bigint ntimestep)
Compute *compute = modify->compute[icompute];
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
double *vector = compute->vector;

11
src/USER-MISC/fix_ave_correlate_long.cpp
View File

@ -42,9 +42,6 @@ using namespace FixConst;
enum{COMPUTE,FIX,VARIABLE};
enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
static const char cite_fix_ave_correlate_long[] =
"fix ave/correlate/long command:\n\n"
@ -448,15 +445,15 @@ void FixAveCorrelateLong::end_of_step()
Compute *compute = modify->compute[m];
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
scalar = compute->scalar;
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
scalar = compute->vector[argindex[i]-1];
}

4
src/USER-PHONON/fix_phonon.cpp
View File

@ -42,8 +42,6 @@
using namespace LAMMPS_NS;
using namespace FixConst;
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define MAXLINE 512
enum{FORWARD=-1,BACKWARD=1};
@ -338,7 +336,7 @@ void FixPhonon::end_of_step()
double xcur[3];
// to get the current temperature
if (!(temperature->invoked_flag & INVOKED_VECTOR)) temperature->compute_vector();
if (!(temperature->invoked_flag & Compute::INVOKED_VECTOR)) temperature->compute_vector();
for (idim = 0; idim < sysdim; ++idim) TempSum[idim] += temperature->vector[idim];
// evaluate R(r) on local proc

1
src/USER-PLUMED/fix_plumed.cpp
View File

@ -49,7 +49,6 @@ static char plumed_default_kernel[] = "PLUMED_KERNEL=" PLUMED_QUOTE(__PLUMED_DEF
using namespace LAMMPS_NS;
using namespace FixConst;
#define INVOKED_SCALAR 1
FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),

5
src/USER-VTK/dump_vtk.cpp
View File

@ -89,7 +89,6 @@ enum{X,Y,Z, // required for vtk, must come first
enum{LT,LE,GT,GE,EQ,NEQ};
enum{VTK,VTP,VTU,PVTP,PVTU}; // file formats
#define INVOKED_PERATOM 8
#define ONEFIELD 32
#define DELTA 1048576
@ -302,9 +301,9 @@ int DumpVTK::count()
error->all(FLERR,"Compute used in dump between runs is not current");
} else {
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
compute[i]->compute_peratom();
compute[i]->invoked_flag |= INVOKED_PERATOM;
compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
}
}
}

2
src/compute.cpp
View File

@ -84,7 +84,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) :
invoked_scalar = invoked_vector = invoked_array = -1;
invoked_peratom = invoked_local = -1;
invoked_flag = 0;
invoked_flag = INVOKED_NONE;
// set modify defaults

8
src/compute.h
View File

@ -20,6 +20,14 @@ namespace LAMMPS_NS {
class Compute : protected Pointers {
public:
enum {
INVOKED_NONE = 0,
INVOKED_SCALAR = 1<<0,
INVOKED_VECTOR = 1<<1,
INVOKED_ARRAY = 1<<2,
INVOKED_PERATOM = 1<<3,
INVOKED_LOCAL = 1<<4,
};
static int instance_total; // # of Compute classes ever instantiated
char *id,*style;

5
src/compute_chunk_atom.cpp
View File

@ -48,7 +48,6 @@ enum{ONCE,NFREQ,EVERY}; // used in several files
enum{LIMITMAX,LIMITEXACT};
#define IDMAX 1024*1024
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -958,9 +957,9 @@ void ComputeChunkAtom::assign_chunk_ids()
}
} else if (which == COMPUTE) {
if (!(cchunk->invoked_flag & INVOKED_PERATOM)) {
if (!(cchunk->invoked_flag & Compute::INVOKED_PERATOM)) {
cchunk->compute_peratom();
cchunk->invoked_flag |= INVOKED_PERATOM;
cchunk->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (argindex == 0) {

11
src/compute_chunk_spread_atom.cpp
View File

@ -28,9 +28,6 @@ using namespace LAMMPS_NS;
enum{COMPUTE,FIX};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -275,9 +272,9 @@ void ComputeChunkSpreadAtom::compute_peratom()
Compute *compute = modify->compute[n];
if (argindex[m] == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
double *cvector = compute->vector;
for (i = 0; i < nlocal; i++, ptr += nstride) {
@ -289,9 +286,9 @@ void ComputeChunkSpreadAtom::compute_peratom()
}
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
int icol = argindex[m]-1;
double **carray = compute->array;

5
src/compute_coord_atom.cpp
View File

@ -32,7 +32,6 @@
using namespace LAMMPS_NS;
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -198,9 +197,9 @@ void ComputeCoordAtom::compute_peratom()
}
if (cstyle == ORIENT) {
if (!(c_orientorder->invoked_flag & INVOKED_PERATOM)) {
if (!(c_orientorder->invoked_flag & Compute::INVOKED_PERATOM)) {
c_orientorder->compute_peratom();
c_orientorder->invoked_flag |= INVOKED_PERATOM;
c_orientorder->invoked_flag |= Compute::INVOKED_PERATOM;
}
nqlist = c_orientorder->nqlist;
normv = c_orientorder->array_atom;

15
src/compute_global_atom.cpp
View File

@ -29,9 +29,6 @@ using namespace LAMMPS_NS;
enum{COMPUTE,FIX,VARIABLE};
enum{VECTOR,ARRAY};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define BIG 1.0e20
@ -340,9 +337,9 @@ void ComputeGlobalAtom::compute_peratom()
if (whichref == COMPUTE) {
Compute *compute = modify->compute[ref2index];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (indexref == 0) {
@ -397,9 +394,9 @@ void ComputeGlobalAtom::compute_peratom()
if (which[m] == COMPUTE) {
Compute *compute = modify->compute[value2index[m]];
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
source = compute->vector;
@ -455,9 +452,9 @@ void ComputeGlobalAtom::compute_peratom()
if (which[m] == COMPUTE) {
Compute *compute = modify->compute[value2index[m]];
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
double **compute_array = compute->array;

13
src/compute_heat_flux.cpp
View File

@ -27,7 +27,6 @@
using namespace LAMMPS_NS;
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -108,17 +107,17 @@ void ComputeHeatFlux::compute_vector()
// invoke 3 computes if they haven't been already
if (!(c_ke->invoked_flag & INVOKED_PERATOM)) {
if (!(c_ke->invoked_flag & Compute::INVOKED_PERATOM)) {
c_ke->compute_peratom();
c_ke->invoked_flag |= INVOKED_PERATOM;
c_ke->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (!(c_pe->invoked_flag & INVOKED_PERATOM)) {
if (!(c_pe->invoked_flag & Compute::INVOKED_PERATOM)) {
c_pe->compute_peratom();
c_pe->invoked_flag |= INVOKED_PERATOM;
c_pe->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (!(c_stress->invoked_flag & INVOKED_PERATOM)) {
if (!(c_stress->invoked_flag & Compute::INVOKED_PERATOM)) {
c_stress->compute_peratom();
c_stress->invoked_flag |= INVOKED_PERATOM;
c_stress->invoked_flag |= Compute::INVOKED_PERATOM;
}
// heat flux vector = jc[3] + jv[3]

12
src/compute_reduce.cpp
View File

@ -33,10 +33,6 @@ enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduceRegion
enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
enum{PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
@ -513,9 +509,9 @@ double ComputeReduce::compute_one(int m, int flag)
Compute *compute = modify->compute[vidx];
if (flavor[m] == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (aidx == 0) {
@ -536,9 +532,9 @@ double ComputeReduce::compute_one(int m, int flag)
}
} else if (flavor[m] == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
compute->invoked_flag |= Compute::INVOKED_LOCAL;
}
if (aidx == 0) {

5
src/compute_reduce_chunk.cpp
View File

@ -32,7 +32,6 @@ using namespace LAMMPS_NS;
enum{SUM,MINN,MAXX};
enum{UNKNOWN=-1,COMPUTE,FIX,VARIABLE};
#define INVOKED_PERATOM 8
#define BIG 1.0e20
@ -374,9 +373,9 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
if (which[m] == COMPUTE) {
Compute *compute = modify->compute[vidx];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (argindex[m] == 0) {

12
src/compute_reduce_region.cpp
View File

@ -31,10 +31,6 @@ enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce
enum{UNKNOWN=-1,X,V,F,COMPUTE,FIX,VARIABLE};
enum{PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
@ -110,9 +106,9 @@ double ComputeReduceRegion::compute_one(int m, int flag)
Compute *compute = modify->compute[n];
if (flavor[m] == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0) {
@ -135,9 +131,9 @@ double ComputeReduceRegion::compute_one(int m, int flag)
}
} else if (flavor[m] == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
compute->invoked_flag |= Compute::INVOKED_LOCAL;
}
if (j == 0) {

10
src/compute_slice.cpp
View File

@ -27,8 +27,6 @@ using namespace LAMMPS_NS;
enum{COMPUTE,FIX,VARIABLE};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
/* ---------------------------------------------------------------------- */
@ -290,9 +288,9 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
Compute *compute = modify->compute[value2index[m]];
if (argindex[m] == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
double *cvector = compute->vector;
j = 0;
@ -302,9 +300,9 @@ void ComputeSlice::extract_one(int m, double *vec, int stride)
}
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
double **carray = compute->array;
int icol = argindex[m]-1;

5
src/dump_custom.cpp
View File

@ -45,7 +45,6 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
COMPUTE,FIX,VARIABLE,INAME,DNAME};
enum{LT,LE,GT,GE,EQ,NEQ,XOR};
#define INVOKED_PERATOM 8
#define ONEFIELD 32
#define DELTA 1048576
@ -584,9 +583,9 @@ int DumpCustom::count()
error->all(FLERR,"Compute used in dump between runs is not current");
} else {
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
if (!(compute[i]->invoked_flag & Compute::INVOKED_PERATOM)) {
compute[i]->compute_peratom();
compute[i]->invoked_flag |= INVOKED_PERATOM;
compute[i]->invoked_flag |= Compute::INVOKED_PERATOM;
}
}
}

5
src/dump_local.cpp
View File

@ -27,7 +27,6 @@ using namespace LAMMPS_NS;
enum{INT,DOUBLE};
#define INVOKED_LOCAL 16
#define ONEFIELD 32
#define DELTA 1048576
@ -297,9 +296,9 @@ int DumpLocal::count()
error->all(FLERR,"Compute used in dump between runs is not current");
} else {
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & INVOKED_LOCAL)) {
if (!(compute[i]->invoked_flag & Compute::INVOKED_LOCAL)) {
compute[i]->compute_local();
compute[i]->invoked_flag |= INVOKED_LOCAL;
compute[i]->invoked_flag |= Compute::INVOKED_LOCAL;
}
}
}

5
src/fix_ave_atom.cpp
View File

@ -29,7 +29,6 @@ using namespace FixConst;
enum{X,V,F,COMPUTE,FIX,VARIABLE};
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -341,9 +340,9 @@ void FixAveAtom::end_of_step()
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0) {

5
src/fix_ave_chunk.cpp
View File

@ -39,7 +39,6 @@ enum{SAMPLE,ALL};
enum{NOSCALE,ATOM};
enum{ONE,RUNNING,WINDOW};
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -738,9 +737,9 @@ void FixAveChunk::end_of_step()
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
double *vector = compute->vector_atom;
double **array = compute->array_atom;

11
src/fix_ave_correlate.cpp
View File

@ -37,9 +37,6 @@ enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING};
enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
/* ---------------------------------------------------------------------- */
@ -442,15 +439,15 @@ void FixAveCorrelate::end_of_step()
Compute *compute = modify->compute[m];
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
scalar = compute->scalar;
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
scalar = compute->vector[argindex[i]-1];
}

29
src/fix_ave_histo.cpp
View File

@ -34,11 +34,6 @@ enum{SCALAR,VECTOR,WINDOW};
enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
enum{IGNORE,END,EXTRA};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
@ -638,29 +633,29 @@ void FixAveHisto::end_of_step()
if (kind == GLOBAL && mode == SCALAR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
bin_one(compute->scalar);
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
bin_one(compute->vector[j-1]);
}
} else if (kind == GLOBAL && mode == VECTOR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
bin_vector(compute->size_vector,compute->vector,1);
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
if (compute->array)
bin_vector(compute->size_array_rows,&compute->array[0][j-1],
@ -668,9 +663,9 @@ void FixAveHisto::end_of_step()
}
} else if (kind == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0)
bin_atoms(compute->vector_atom,1);
@ -678,9 +673,9 @@ void FixAveHisto::end_of_step()
bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols);
} else if (kind == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
compute->invoked_flag |= Compute::INVOKED_LOCAL;
}
if (j == 0)
bin_vector(compute->size_local_rows,compute->vector_local,1);

53
src/fix_ave_histo_weight.cpp
View File

@ -37,11 +37,6 @@ enum{DEFAULT,GLOBAL,PERATOM,LOCAL};
enum{IGNORE,END,EXTRA};
enum{SINGLE,VALUE};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
@ -155,38 +150,38 @@ void FixAveHistoWeight::end_of_step()
if (kind == GLOBAL && mode == SCALAR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
weight = compute->scalar;
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
weight = compute->vector[j-1];
}
} else if (kind == GLOBAL && mode == VECTOR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
weights = compute->vector;
stride = 1;
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
if (compute->array) weights = &compute->array[0][j-1];
stride = compute->size_array_cols;
}
} else if (kind == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0) {
weights = compute->vector_atom;
@ -196,9 +191,9 @@ void FixAveHistoWeight::end_of_step()
stride = compute->size_peratom_cols;
}
} else if (kind == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
compute->invoked_flag |= Compute::INVOKED_LOCAL;
}
if (j == 0) {
weights = compute->vector_local;
@ -283,30 +278,30 @@ void FixAveHistoWeight::end_of_step()
Compute *compute = modify->compute[m];
if (kind == GLOBAL && mode == SCALAR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
bin_one_weights(compute->scalar,weight);
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
bin_one_weights(compute->vector[j-1],weight);
}
} else if (kind == GLOBAL && mode == VECTOR) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
bin_vector_weights(compute->size_vector,compute->vector,1,
weights,stride);
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
if (compute->array)
bin_vector_weights(compute->size_array_rows,&compute->array[0][j-1],
@ -314,9 +309,9 @@ void FixAveHistoWeight::end_of_step()
}
} else if (kind == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0)
bin_atoms_weights(compute->vector_atom,1,weights, stride);
@ -325,9 +320,9 @@ void FixAveHistoWeight::end_of_step()
compute->size_peratom_cols,weights,stride);
} else if (kind == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
if (!(compute->invoked_flag & Compute::INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
compute->invoked_flag |= Compute::INVOKED_LOCAL;
}
if (j == 0)
bin_vector_weights(compute->size_local_rows,

19
src/fix_ave_time.cpp
View File

@ -35,9 +35,6 @@ enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING,WINDOW};
enum{SCALAR,VECTOR};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
/* ---------------------------------------------------------------------- */
@ -587,15 +584,15 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
Compute *compute = modify->compute[m];
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
scalar = compute->scalar;
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
if (varlen[i] && compute->size_vector < argindex[i]) scalar = 0.0;
else scalar = compute->vector[argindex[i]-1];
@ -771,18 +768,18 @@ void FixAveTime::invoke_vector(bigint ntimestep)
Compute *compute = modify->compute[m];
if (argindex[j] == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
double *cvector = compute->vector;
for (i = 0; i < nrows; i++)
column[i] = cvector[i];
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
double **carray = compute->array;
int icol = argindex[j]-1;

10
src/fix_controller.cpp
View File

@ -27,8 +27,6 @@ using namespace FixConst;
enum{COMPUTE,FIX,VARIABLE};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
/* ---------------------------------------------------------------------- */
@ -200,15 +198,15 @@ void FixController::end_of_step()
if (pvwhich == COMPUTE) {
if (pvindex == 0) {
if (!(pcompute->invoked_flag & INVOKED_SCALAR)) {
if (!(pcompute->invoked_flag & Compute::INVOKED_SCALAR)) {
pcompute->compute_scalar();
pcompute->invoked_flag |= INVOKED_SCALAR;
pcompute->invoked_flag |= Compute::INVOKED_SCALAR;
}
current = pcompute->scalar;
} else {
if (!(pcompute->invoked_flag & INVOKED_VECTOR)) {
if (!(pcompute->invoked_flag & Compute::INVOKED_VECTOR)) {
pcompute->compute_vector();
pcompute->invoked_flag |= INVOKED_VECTOR;
pcompute->invoked_flag |= Compute::INVOKED_VECTOR;
}
current = pcompute->vector[pvindex-1];
}

5
src/fix_store_state.cpp
View File

@ -32,7 +32,6 @@ using namespace FixConst;
enum{KEYWORD,COMPUTE,FIX,VARIABLE,DNAME,INAME};
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -495,9 +494,9 @@ void FixStoreState::end_of_step()
if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (j == 0) {

11
src/fix_vector.cpp
View File

@ -30,9 +30,6 @@ enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING,WINDOW};
enum{SCALAR,VECTOR};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
/* ---------------------------------------------------------------------- */
@ -272,15 +269,15 @@ void FixVector::end_of_step()
Compute *compute = modify->compute[m];
if (argindex[i] == 0) {
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
result[i] = compute->scalar;
} else {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
result[i] = compute->vector[argindex[i]-1];
}

2
src/modify.cpp
View File

@ -1345,7 +1345,7 @@ int Modify::find_compute(const std::string &id)
void Modify::clearstep_compute()
{
for (int icompute = 0; icompute < ncompute; icompute++)
compute[icompute]->invoked_flag = 0;
compute[icompute]->invoked_flag = Compute::INVOKED_NONE;
}
/* ----------------------------------------------------------------------

87
src/thermo.cpp
View File

@ -73,9 +73,6 @@ enum{ONELINE,MULTILINE};
enum{INT,FLOAT,BIGINT};
enum{SCALAR,VECTOR,ARRAY};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define DELTA 8
@ -339,19 +336,19 @@ void Thermo::compute(int flag)
for (i = 0; i < ncompute; i++)
if (compute_which[i] == SCALAR) {
if (!(computes[i]->invoked_flag & INVOKED_SCALAR)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_SCALAR)) {
computes[i]->compute_scalar();
computes[i]->invoked_flag |= INVOKED_SCALAR;
computes[i]->invoked_flag |= Compute::INVOKED_SCALAR;
}
} else if (compute_which[i] == VECTOR) {
if (!(computes[i]->invoked_flag & INVOKED_VECTOR)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_VECTOR)) {
computes[i]->compute_vector();
computes[i]->invoked_flag |= INVOKED_VECTOR;
computes[i]->invoked_flag |= Compute::INVOKED_VECTOR;
}
} else if (compute_which[i] == ARRAY) {
if (!(computes[i]->invoked_flag & INVOKED_ARRAY)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_ARRAY)) {
computes[i]->compute_array();
computes[i]->invoked_flag |= INVOKED_ARRAY;
computes[i]->invoked_flag |= Compute::INVOKED_ARRAY;
}
}
@ -1161,9 +1158,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_temp();
@ -1175,9 +1172,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
pressure->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_press();
@ -1191,7 +1188,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_pe();
@ -1203,9 +1200,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_ke();
@ -1219,7 +1216,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1228,9 +1225,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_etotal();
@ -1244,7 +1241,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1253,9 +1250,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1264,9 +1261,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
pressure->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_enthalpy();
@ -1276,7 +1273,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_evdwl();
} else if (strcmp(word,"ecoul") == 0) {
@ -1285,7 +1282,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_ecoul();
} else if (strcmp(word,"epair") == 0) {
@ -1294,7 +1291,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_epair();
} else if (strcmp(word,"ebond") == 0) {
@ -1303,7 +1300,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_ebond();
} else if (strcmp(word,"eangle") == 0) {
@ -1312,7 +1309,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_eangle();
} else if (strcmp(word,"edihed") == 0) {
@ -1321,7 +1318,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_edihed();
} else if (strcmp(word,"eimp") == 0) {
@ -1330,7 +1327,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_eimp();
} else if (strcmp(word,"emol") == 0) {
@ -1339,7 +1336,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_emol();
} else if (strcmp(word,"elong") == 0) {
@ -1348,7 +1345,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_elong();
} else if (strcmp(word,"etail") == 0) {
@ -1385,9 +1382,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxx();
@ -1399,9 +1396,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pyy();
@ -1413,9 +1410,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pzz();
@ -1427,9 +1424,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxy();
@ -1441,9 +1438,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxz();
@ -1455,9 +1452,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pyz();
}

48
src/variable.cpp
View File

@ -72,10 +72,6 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define BIG 1.0e20
@ -1380,9 +1376,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_scalar != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between "
"runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_SCALAR)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
compute->compute_scalar();
compute->invoked_flag |= INVOKED_SCALAR;
compute->invoked_flag |= Compute::INVOKED_SCALAR;
}
value1 = compute->scalar;
@ -1407,9 +1403,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs "
"is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
if (compute->size_vector_variable &&
@ -1439,9 +1435,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs "
"is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
if (compute->size_array_rows_variable &&
@ -1473,9 +1469,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between "
"runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
Tree *newtree = new Tree();
@ -1505,9 +1501,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between "
"runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
Tree *newtree = new Tree();
@ -1529,9 +1525,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable "
"between runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
peratom2global(1,nullptr,compute->vector_atom,1,index1,
@ -1549,9 +1545,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable "
"between runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
if (compute->array_atom)
@ -1578,9 +1574,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable "
"between runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
Tree *newtree = new Tree();
@ -1610,9 +1606,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
if (compute->invoked_peratom != update->ntimestep)
print_var_error(FLERR,"Compute used in variable "
"between runs is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_PERATOM)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
compute->invoked_flag |= Compute::INVOKED_PERATOM;
}
Tree *newtree = new Tree();
@ -4137,9 +4133,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (compute->invoked_vector != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs "
"is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_VECTOR)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
compute->invoked_flag |= Compute::INVOKED_VECTOR;
}
nvec = compute->size_vector;
nstride = 1;
@ -4151,9 +4147,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (compute->invoked_array != update->ntimestep)
print_var_error(FLERR,"Compute used in variable between runs "
"is not current",ivar);
} else if (!(compute->invoked_flag & INVOKED_ARRAY)) {
} else if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
compute->invoked_flag |= Compute::INVOKED_ARRAY;
}
nvec = compute->size_array_rows;
nstride = compute->size_array_cols;