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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9837 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-05-08 15:59:33 +00:00
parent f4714d9c41
commit 07071dccd9
14 changed files with 45 additions and 40 deletions
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5
src/DIPOLE/atom_vec_dipole.cpp
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@ -852,7 +852,8 @@ int AtomVecDipole::pack_data_hybrid(int i, double *buf)
void AtomVecDipole::write_data(FILE *fp, int n, double **buf) void AtomVecDipole::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
"%-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],buf[i][2], (int) buf[i][0],(int) buf[i][1],buf[i][2],
buf[i][3],buf[i][4],buf[i][5], buf[i][3],buf[i][4],buf[i][5],
buf[i][6],buf[i][7],buf[i][8], buf[i][6],buf[i][7],buf[i][8],
@ -865,7 +866,7 @@ void AtomVecDipole::write_data(FILE *fp, int n, double **buf)
int AtomVecDipole::write_data_hybrid(FILE *fp, double *buf) int AtomVecDipole::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g %g",buf[0],buf[1],buf[2],buf[3]); fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]);
return 4; return 4;
} }

4
src/PERI/atom_vec_peri.cpp
View File

@ -847,7 +847,7 @@ int AtomVecPeri::pack_data_hybrid(int i, double *buf)
void AtomVecPeri::write_data(FILE *fp, int n, double **buf) void AtomVecPeri::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1], (int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3], buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6], buf[i][4],buf[i][5],buf[i][6],
@ -860,7 +860,7 @@ void AtomVecPeri::write_data(FILE *fp, int n, double **buf)
int AtomVecPeri::write_data_hybrid(FILE *fp, double *buf) int AtomVecPeri::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g",buf[0],buf[1]); fprintf(fp," %-1.16e %-1.16e",buf[0],buf[1]);
return 2; return 2;
} }

9
src/USER-AWPMD/atom_vec_wavepacket.cpp
View File

@ -1025,7 +1025,8 @@ int AtomVecWavepacket::pack_data_hybrid(int i, double *buf)
void AtomVecWavepacket::write_data(FILE *fp, int n, double **buf) void AtomVecWavepacket::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %g %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %d %-1.16e %d %-1.16e %-1.16e %-1.16e "
"%-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1], (int) buf[i][0],(int) buf[i][1],
buf[i][2],(int) buf[i][3],buf[i][4], buf[i][2],(int) buf[i][3],buf[i][4],
(int) buf[i][5],buf[i][6],buf[i][7], (int) buf[i][5],buf[i][6],buf[i][7],
@ -1039,7 +1040,7 @@ void AtomVecWavepacket::write_data(FILE *fp, int n, double **buf)
int AtomVecWavepacket::write_data_hybrid(FILE *fp, double *buf) int AtomVecWavepacket::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %d %g %d %g %g", fprintf(fp," %-1.16e %d %-1.16e %d %-1.16e %-1.16e",
buf[0],(int) buf[1],buf[2],(int) buf[3],buf[4],buf[5]); buf[0],(int) buf[1],buf[2],(int) buf[3],buf[4],buf[5]);
return 6; return 6;
} }
@ -1077,7 +1078,7 @@ int AtomVecWavepacket::pack_vel_hybrid(int i, double *buf)
void AtomVecWavepacket::write_vel(FILE *fp, int n, double **buf) void AtomVecWavepacket::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]); (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
} }
@ -1087,7 +1088,7 @@ void AtomVecWavepacket::write_vel(FILE *fp, int n, double **buf)
int AtomVecWavepacket::write_vel_hybrid(FILE *fp, double *buf) int AtomVecWavepacket::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g",buf[0]); fprintf(fp," %-1.16e",buf[0]);
return 1; return 1;
} }

8
src/USER-EFF/atom_vec_electron.cpp
View File

@ -870,7 +870,7 @@ int AtomVecElectron::pack_data_hybrid(int i, double *buf)
void AtomVecElectron::write_data(FILE *fp, int n, double **buf) void AtomVecElectron::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %d %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],buf[i][2], (int) buf[i][0],(int) buf[i][1],buf[i][2],
(int) buf[i][3],buf[i][4], (int) buf[i][3],buf[i][4],
buf[i][5],buf[i][6],buf[i][7], buf[i][5],buf[i][6],buf[i][7],
@ -883,7 +883,7 @@ void AtomVecElectron::write_data(FILE *fp, int n, double **buf)
int AtomVecElectron::write_data_hybrid(FILE *fp, double *buf) int AtomVecElectron::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %d %g",buf[0],(int) buf[1],buf[2]); fprintf(fp," %-1.16e %d %-1.16e",buf[0],(int) buf[1],buf[2]);
return 3; return 3;
} }
@ -920,7 +920,7 @@ int AtomVecElectron::pack_vel_hybrid(int i, double *buf)
void AtomVecElectron::write_vel(FILE *fp, int n, double **buf) void AtomVecElectron::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]); (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]);
} }
@ -930,7 +930,7 @@ void AtomVecElectron::write_vel(FILE *fp, int n, double **buf)
int AtomVecElectron::write_vel_hybrid(FILE *fp, double *buf) int AtomVecElectron::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g",buf[0]); fprintf(fp," %-1.16e",buf[0]);
return 1; return 1;
} }

5
src/USER-SPH/atom_vec_meso.cpp
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@ -873,7 +873,8 @@ int AtomVecMeso::pack_data_hybrid(int i, double *buf)
void AtomVecMeso::write_data(FILE *fp, int n, double **buf) void AtomVecMeso::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
"%d %d %d\n",
(int) buf[i][0],(int) buf[i][1], (int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3],buf[i][4], buf[i][2],buf[i][3],buf[i][4],
buf[i][5],buf[i][6],buf[i][7], buf[i][5],buf[i][6],buf[i][7],
@ -886,7 +887,7 @@ void AtomVecMeso::write_data(FILE *fp, int n, double **buf)
int AtomVecMeso::write_data_hybrid(FILE *fp, double *buf) int AtomVecMeso::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3; return 3;
} }

2
src/atom_vec.cpp
View File

@ -91,7 +91,7 @@ void AtomVec::pack_vel(double **buf)
void AtomVec::write_vel(FILE *fp, int n, double **buf) void AtomVec::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3]); (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3]);
} }

2
src/atom_vec_atomic.cpp
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@ -641,7 +641,7 @@ void AtomVecAtomic::pack_data(double **buf)
void AtomVecAtomic::write_data(FILE *fp, int n, double **buf) void AtomVecAtomic::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4],
(int) buf[i][5],(int) buf[i][6],(int) buf[i][7]); (int) buf[i][5],(int) buf[i][6],(int) buf[i][7]);
} }

4
src/atom_vec_charge.cpp
View File

@ -717,7 +717,7 @@ int AtomVecCharge::pack_data_hybrid(int i, double *buf)
void AtomVecCharge::write_data(FILE *fp, int n, double **buf) void AtomVecCharge::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],buf[i][2], (int) buf[i][0],(int) buf[i][1],buf[i][2],
buf[i][3],buf[i][4],buf[i][5], buf[i][3],buf[i][4],buf[i][5],
(int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]);
@ -729,7 +729,7 @@ void AtomVecCharge::write_data(FILE *fp, int n, double **buf)
int AtomVecCharge::write_data_hybrid(FILE *fp, double *buf) int AtomVecCharge::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g",buf[0]); fprintf(fp," %-1.16e",buf[0]);
return 1; return 1;
} }

11
src/atom_vec_ellipsoid.cpp
View File

@ -1285,7 +1285,7 @@ int AtomVecEllipsoid::pack_data_hybrid(int i, double *buf)
void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf) void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %d %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],(int) buf[i][2], (int) buf[i][0],(int) buf[i][1],(int) buf[i][2],
buf[i][3],buf[i][4],buf[i][5],buf[i][6], buf[i][3],buf[i][4],buf[i][5],buf[i][6],
(int) buf[i][7],(int) buf[i][8],(int) buf[i][9]); (int) buf[i][7],(int) buf[i][8],(int) buf[i][9]);
@ -1297,7 +1297,7 @@ void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf)
int AtomVecEllipsoid::write_data_hybrid(FILE *fp, double *buf) int AtomVecEllipsoid::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %d %g",(int) buf[0],buf[1]); fprintf(fp," %d %-1.16e",(int) buf[0],buf[1]);
return 2; return 2;
} }
@ -1338,7 +1338,7 @@ int AtomVecEllipsoid::pack_vel_hybrid(int i, double *buf)
void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf) void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]); buf[i][4],buf[i][5],buf[i][6]);
} }
@ -1349,7 +1349,7 @@ void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf)
int AtomVecEllipsoid::write_vel_hybrid(FILE *fp, double *buf) int AtomVecEllipsoid::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3; return 3;
} }
@ -1371,7 +1371,8 @@ bigint AtomVecEllipsoid::memory_usage()
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax); if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3); if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax*comm->nthreads,3); if (atom->memcheck("torque"))
bytes += memory->usage(torque,nmax*comm->nthreads,3);
if (atom->memcheck("ellipsoid")) bytes += memory->usage(ellipsoid,nmax); if (atom->memcheck("ellipsoid")) bytes += memory->usage(ellipsoid,nmax);
bytes += nmax_bonus*sizeof(Bonus); bytes += nmax_bonus*sizeof(Bonus);

2
src/atom_vec_hybrid.cpp
View File

@ -936,7 +936,7 @@ void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
int k,m; int k,m;
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
fprintf(fp,"%d %d %g %g %g", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e",
(int) buf[i][0],(int) buf[i][1], (int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3],buf[i][4]); buf[i][2],buf[i][3],buf[i][4]);

8
src/atom_vec_line.cpp
View File

@ -1150,7 +1150,7 @@ int AtomVecLine::pack_data_hybrid(int i, double *buf)
void AtomVecLine::write_data(FILE *fp, int n, double **buf) void AtomVecLine::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %d %d %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3], (int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3],
buf[i][4],buf[i][5],buf[i][6],buf[i][7], buf[i][4],buf[i][5],buf[i][6],buf[i][7],
(int) buf[i][8],(int) buf[i][9],(int) buf[i][10]); (int) buf[i][8],(int) buf[i][9],(int) buf[i][10]);
@ -1162,7 +1162,7 @@ void AtomVecLine::write_data(FILE *fp, int n, double **buf)
int AtomVecLine::write_data_hybrid(FILE *fp, double *buf) int AtomVecLine::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %d %d %g",(int) buf[0],(int) buf[1],buf[2]); fprintf(fp," %d %d %-1.16e",(int) buf[0],(int) buf[1],buf[2]);
return 3; return 3;
} }
@ -1203,7 +1203,7 @@ int AtomVecLine::pack_vel_hybrid(int i, double *buf)
void AtomVecLine::write_vel(FILE *fp, int n, double **buf) void AtomVecLine::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]); buf[i][4],buf[i][5],buf[i][6]);
} }
@ -1214,7 +1214,7 @@ void AtomVecLine::write_vel(FILE *fp, int n, double **buf)
int AtomVecLine::write_vel_hybrid(FILE *fp, double *buf) int AtomVecLine::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3; return 3;
} }

8
src/atom_vec_sphere.cpp
View File

@ -1076,7 +1076,7 @@ int AtomVecSphere::pack_data_hybrid(int i, double *buf)
void AtomVecSphere::write_data(FILE *fp, int n, double **buf) void AtomVecSphere::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %g %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1], (int) buf[i][0],(int) buf[i][1],
buf[i][2],buf[i][3], buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6], buf[i][4],buf[i][5],buf[i][6],
@ -1089,7 +1089,7 @@ void AtomVecSphere::write_data(FILE *fp, int n, double **buf)
int AtomVecSphere::write_data_hybrid(FILE *fp, double *buf) int AtomVecSphere::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g",buf[0],buf[1]); fprintf(fp," %-1.16e %-1.16e",buf[0],buf[1]);
return 2; return 2;
} }
@ -1130,7 +1130,7 @@ int AtomVecSphere::pack_vel_hybrid(int i, double *buf)
void AtomVecSphere::write_vel(FILE *fp, int n, double **buf) void AtomVecSphere::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]); buf[i][4],buf[i][5],buf[i][6]);
} }
@ -1141,7 +1141,7 @@ void AtomVecSphere::write_vel(FILE *fp, int n, double **buf)
int AtomVecSphere::write_vel_hybrid(FILE *fp, double *buf) int AtomVecSphere::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3; return 3;
} }

8
src/atom_vec_tri.cpp
View File

@ -1598,7 +1598,7 @@ int AtomVecTri::pack_data_hybrid(int i, double *buf)
void AtomVecTri::write_data(FILE *fp, int n, double **buf) void AtomVecTri::write_data(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %d %d %d %g %g %g %g %d %d %d\n", fprintf(fp,"%d %d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
(int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3], (int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3],
buf[i][4],buf[i][5],buf[i][6],buf[i][7], buf[i][4],buf[i][5],buf[i][6],buf[i][7],
(int) buf[i][8],(int) buf[i][9],(int) buf[i][10]); (int) buf[i][8],(int) buf[i][9],(int) buf[i][10]);
@ -1610,7 +1610,7 @@ void AtomVecTri::write_data(FILE *fp, int n, double **buf)
int AtomVecTri::write_data_hybrid(FILE *fp, double *buf) int AtomVecTri::write_data_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %d %d %g",(int) buf[0],(int) buf[1],buf[2]); fprintf(fp," %d %d %-1.16e",(int) buf[0],(int) buf[1],buf[2]);
return 3; return 3;
} }
@ -1651,7 +1651,7 @@ int AtomVecTri::pack_vel_hybrid(int i, double *buf)
void AtomVecTri::write_vel(FILE *fp, int n, double **buf) void AtomVecTri::write_vel(FILE *fp, int n, double **buf)
{ {
for (int i = 0; i < n; i++) for (int i = 0; i < n; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n", fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
(int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6]); buf[i][4],buf[i][5],buf[i][6]);
} }
@ -1662,7 +1662,7 @@ void AtomVecTri::write_vel(FILE *fp, int n, double **buf)
int AtomVecTri::write_vel_hybrid(FILE *fp, double *buf) int AtomVecTri::write_vel_hybrid(FILE *fp, double *buf)
{ {
fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
return 3; return 3;
} }

9
src/write_data.cpp
View File

@ -213,12 +213,13 @@ void WriteData::header()
fprintf(fp,"\n"); fprintf(fp,"\n");
fprintf(fp,"%g %g xlo xhi\n",domain->boxlo[0],domain->boxhi[0]); fprintf(fp,"%-1.16e %-1.16e xlo xhi\n",domain->boxlo[0],domain->boxhi[0]);
fprintf(fp,"%g %g ylo yhi\n",domain->boxlo[1],domain->boxhi[1]); fprintf(fp,"%-1.16e %-1.16e ylo yhi\n",domain->boxlo[1],domain->boxhi[1]);
fprintf(fp,"%g %g zlo zhi\n",domain->boxlo[2],domain->boxhi[2]); fprintf(fp,"%-1.16e %-1.16e zlo zhi\n",domain->boxlo[2],domain->boxhi[2]);
if (domain->triclinic) if (domain->triclinic)
fprintf(fp,"%g %g %g xy xz yz\n",domain->xy,domain->xz,domain->yz); fprintf(fp,"%-1.16e %-1.16e %-1.16e xy xz yz\n",
domain->xy,domain->xz,domain->yz);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------