ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6452 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-06-20 16:42:39 +00:00
parent eda731d3bd
commit f62b317d37
75 changed files with 111 additions and 111 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/GRANULAR/fix_freeze.cpp
View File

@ -68,7 +68,7 @@ void FixFreeze::init()
void FixFreeze::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;

4
src/GRANULAR/fix_wall_gran.cpp
View File

@ -215,7 +215,7 @@ void FixWallGran::init()
{
dt = update->dt;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// set pairstyle from granular pair style
@ -233,7 +233,7 @@ void FixWallGran::init()
void FixWallGran::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/KSPACE/pair_coul_long.cpp
View File

@ -246,7 +246,7 @@ void PairCoulLong::init_style()
// set & error check interior rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0) {
cut_respa = ((Respa *) update->integrate)->cutoff;
if (cut_coul < cut_respa[3])

4
src/KSPACE/pair_lj_charmm_coul_long.cpp
View File

@ -714,7 +714,7 @@ void PairLJCharmmCoulLong::init_style()
int irequest;
if (update->whichflag == 1 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -761,7 +761,7 @@ void PairLJCharmmCoulLong::init_style()
// set & error check interior rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0) {
cut_respa = ((Respa *) update->integrate)->cutoff;
if (MIN(cut_lj,cut_coul) < cut_respa[3])

4
src/KSPACE/pair_lj_cut_coul_long.cpp
View File

@ -655,7 +655,7 @@ void PairLJCutCoulLong::init_style()
int irequest;
if (update->whichflag == 1 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -691,7 +691,7 @@ void PairLJCutCoulLong::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

4
src/MANYBODY/fix_qeq_comb.cpp
View File

@ -116,7 +116,7 @@ void FixQEQComb::init()
comb = (PairComb *) force->pair_match("comb",1);
if (comb == NULL) error->all("Must use pair_style comb with fix qeq/comb");
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
ngroup = group->count(igroup);
@ -128,7 +128,7 @@ void FixQEQComb::init()
void FixQEQComb::setup(int vflag)
{
firstflag = 1;
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/MOLECULE/fix_bond_break.cpp
View File

@ -147,7 +147,7 @@ void FixBondBreak::init()
"dihedrals, or impropers");
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

2
src/MOLECULE/fix_bond_create.cpp
View File

@ -206,7 +206,7 @@ void FixBondCreate::init()
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->fix = 1;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

2
src/POEMS/fix_poems.cpp
View File

@ -353,7 +353,7 @@ void FixPOEMS::init()
// rRESPA info
if (strcmp(update->integrate_style,"respa") == 0) {
if (strstr(update->integrate_style,"respa")) {
step_respa = ((Respa *) update->integrate)->step;
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

2
src/USER-AWPMD/fix_nve_awpmd.cpp
View File

@ -62,7 +62,7 @@ void FixNVEAwpmd::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
awpmd_pair=(PairAWPMDCut *)force->pair;

2
src/USER-CG-CMM/pair_cg_cmm_coul_cut.cpp
View File

@ -73,7 +73,7 @@ void PairCGCMMCoulCut::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

2
src/USER-CG-CMM/pair_cg_cmm_coul_long.cpp
View File

@ -97,7 +97,7 @@ void PairCGCMMCoulLong::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

2
src/USER-CG-CMM/pair_cmm_common.cpp
View File

@ -187,7 +187,7 @@ void PairCMMCommon::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

4
src/USER-CUDA/fix_addforce_cuda.cpp
View File

@ -99,7 +99,7 @@ void FixAddForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,4);
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -109,7 +109,7 @@ void FixAddForceCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixAddForceCuda::setup\n"); )
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixAddForceCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

4
src/USER-CUDA/fix_aveforce_cuda.cpp
View File

@ -101,7 +101,7 @@ void FixAveForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,4);
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// ncount = total # of atoms in group
@ -114,7 +114,7 @@ void FixAveForceCuda::init()
void FixAveForceCuda::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixAveForceCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

2
src/USER-CUDA/fix_enforce2d_cuda.cpp
View File

@ -90,7 +90,7 @@ void FixEnforce2DCuda::init()
void FixEnforce2DCuda::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixEnforce2dCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

2
src/USER-CUDA/fix_freeze_cuda.cpp
View File

@ -90,7 +90,7 @@ void FixFreezeCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixFreezeCuda::setup\n"); )
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixFreezeCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

2
src/USER-CUDA/fix_gravity_cuda.cpp
View File

@ -135,7 +135,7 @@ void FixGravityCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixGravityCuda::setup\n"); )
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixGravityCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

4
src/USER-CUDA/fix_nh_cuda.cpp
View File

@ -547,7 +547,7 @@ void FixNHCuda::init()
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
if (strcmp(update->integrate_style,"respa") == 0) {
if (strstr(update->integrate_style,"respa")) {
nlevels_respa = ((Respa *) update->integrate)->nlevels;
step_respa = ((Respa *) update->integrate)->step;
dto = 0.5*step_respa[0];
@ -1550,7 +1550,7 @@ void FixNHCuda::reset_dt()
// If using respa, then remap is performed in innermost level
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
dto = 0.5*step_respa[0];
p_freq_max = 0.0;

2
src/USER-CUDA/fix_nve_cuda.cpp
View File

@ -83,7 +83,7 @@ void FixNVECuda::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
triggerneighsq= cuda->shared_data.atom.triggerneighsq;

4
src/USER-CUDA/fix_set_force_cuda.cpp
View File

@ -82,7 +82,7 @@ void FixSetForceCuda::init()
{
if(not cu_foriginal)
cu_foriginal = new cCudaData<double, F_FLOAT, x> (foriginal,3);
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -92,7 +92,7 @@ void FixSetForceCuda::setup(int vflag)
{
MYDBG( printf("# CUDA: FixSetForceCuda::setup\n"); )
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
{
Cuda_FixSetForceCuda_Init(&cuda->shared_data);
cuda->cu_f->upload();

6
src/USER-CUDA/fix_shake_cuda.cpp
View File

@ -336,7 +336,7 @@ void FixShakeCuda::init()
// could have changed locations in fix list since created
// set ptrs to rRESPA variables
if (strcmp(update->integrate_style,"respa") == 0) {
if (strstr(update->integrate_style,"respa")) {
for (i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"RESPA") == 0) ifix_respa = i;
nlevels_respa = ((Respa *) update->integrate)->nlevels;
@ -431,7 +431,7 @@ void FixShakeCuda::setup(int vflag)
// half timestep constraint on pre-step, full timestep thereafter
if (strcmp(update->integrate_style,"verlet") == 0) {
if (strstr(update->integrate_style,"verlet")) {
dtv = update->dt;
dtfsq = 0.5 * update->dt * update->dt * force->ftm2v;
post_force(vflag);
@ -2603,7 +2603,7 @@ void FixShakeCuda::unpack_comm(int n, int first, double *buf)
void FixShakeCuda::reset_dt()
{
if (strcmp(update->integrate_style,"verlet") == 0) {
if (strstr(update->integrate_style,"verlet")) {
dtv = update->dt;
dtfsq = update->dt * update->dt * force->ftm2v;
} else {

2
src/USER-CUDA/pair_born_coul_long_cuda.cpp
View File

@ -139,7 +139,7 @@ void PairBornCoulLongCuda::init_style()
int irequest;
if (strcmp(update->integrate_style,"respa") == 0) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
if (strstr(update->integrate_style,"respa")) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;

2
src/USER-CUDA/pair_buck_coul_cut_cuda.cpp
View File

@ -132,7 +132,7 @@ void PairBuckCoulCutCuda::init_style()
int irequest;
if (strcmp(update->integrate_style,"respa") == 0) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
if (strstr(update->integrate_style,"respa")) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;

2
src/USER-CUDA/pair_buck_coul_long_cuda.cpp
View File

@ -137,7 +137,7 @@ void PairBuckCoulLongCuda::init_style()
int irequest;
if (strcmp(update->integrate_style,"respa") == 0) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
if (strstr(update->integrate_style,"respa")) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;

2
src/USER-CUDA/pair_buck_cuda.cpp
View File

@ -129,7 +129,7 @@ void PairBuckCuda::init_style()
int irequest;
if (strcmp(update->integrate_style,"respa") == 0) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
if (strstr(update->integrate_style,"respa")) error->all("Integrate Style Respa is not supported by pair style buck/coul/long/cuda");
irequest = neighbor->request(this);
neighbor->requests[irequest]->full = 1;

2
src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp
View File

@ -157,7 +157,7 @@ void PairCGCMMCoulCutCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp
View File

@ -157,7 +157,7 @@ void PairCGCMMCoulDebyeCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp
View File

@ -158,7 +158,7 @@ void PairCGCMMCoulLongCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_cg_cmm_cuda.cpp
View File

@ -156,7 +156,7 @@ void PairCGCMMCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_gran_hooke_cuda.cpp
View File

@ -149,7 +149,7 @@ void PairGranHookeCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_lj96_cut_cuda.cpp
View File

@ -139,7 +139,7 @@ void PairLJ96CutCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

4
src/USER-CUDA/pair_lj_cut_coul_long_cuda.cpp
View File

@ -133,7 +133,7 @@ void PairLJCutCoulLongCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -177,7 +177,7 @@ void PairLJCutCoulLongCuda::init_style()
cuda->shared_data.pair.cut_coulsq_global=cut_coulsq;
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

2
src/USER-CUDA/pair_lj_cut_cuda.cpp
View File

@ -139,7 +139,7 @@ void PairLJCutCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_lj_cut_experimental_cuda.cpp
View File

@ -138,7 +138,7 @@ void PairLJCutExperimentalCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_lj_expand_cuda.cpp
View File

@ -141,7 +141,7 @@ void PairLJExpandCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-CUDA/pair_morse_cuda.cpp
View File

@ -138,7 +138,7 @@ void PairMorseCuda::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
}
else

2
src/USER-EFF/fix_nve_eff.cpp
View File

@ -58,7 +58,7 @@ void FixNVEEff::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
}

4
src/USER-EWALDN/pair_buck_coul.cpp
View File

@ -237,7 +237,7 @@ void PairBuckCoul::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -273,7 +273,7 @@ void PairBuckCoul::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

4
src/USER-EWALDN/pair_lj_coul.cpp
View File

@ -235,7 +235,7 @@ void PairLJCoul::init_style()
int irequest;
if (update->whichflag == 0 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -271,7 +271,7 @@ void PairLJCoul::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

2
src/USER-IMD/fix_imd.cpp
View File

@ -342,7 +342,7 @@ int FixIMD::setmask()
/* ---------------------------------------------------------------------- */
void FixIMD::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
return;

2
src/USER-REAXC/fix_qeq_reax.cpp
View File

@ -294,7 +294,7 @@ void FixQEqReax::init()
init_shielding();
init_taper();
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

4
src/USER-SMD/fix_smd.cpp
View File

@ -154,7 +154,7 @@ void FixSMD::init()
zn = dz/r_old;
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -162,7 +162,7 @@ void FixSMD::init()
void FixSMD::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_addforce.cpp
View File

@ -183,7 +183,7 @@ void FixAddForce::init()
update->whichflag == 2 && estyle == NONE)
error->all("Must use variable energy with fix addforce");
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -191,7 +191,7 @@ void FixAddForce::init()
void FixAddForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_aveforce.cpp
View File

@ -154,7 +154,7 @@ void FixAveForce::init()
if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
else varflag = CONSTANT;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -162,7 +162,7 @@ void FixAveForce::init()
void FixAveForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else
for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {

4
src/fix_drag.cpp
View File

@ -65,7 +65,7 @@ int FixDrag::setmask()
void FixDrag::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -73,7 +73,7 @@ void FixDrag::init()
void FixDrag::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/fix_dt_reset.cpp
View File

@ -109,7 +109,7 @@ void FixDtReset::init()
// set rRESPA flag
respaflag = 0;
if (strcmp(update->integrate_style,"respa") == 0) respaflag = 1;
if (strstr(update->integrate_style,"respa")) respaflag = 1;
// check for DCD or XTC dumps

4
src/fix_efield.cpp
View File

@ -130,7 +130,7 @@ void FixEfield::init()
varflag = EQUAL;
else varflag = CONSTANT;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -138,7 +138,7 @@ void FixEfield::init()
void FixEfield::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/fix_enforce2d.cpp
View File

@ -52,7 +52,7 @@ void FixEnforce2D::init()
void FixEnforce2D::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;

4
src/fix_gravity.cpp
View File

@ -106,7 +106,7 @@ int FixGravity::setmask()
void FixGravity::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
dt = update->dt;
@ -120,7 +120,7 @@ void FixGravity::init()
void FixGravity::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_indent.cpp
View File

@ -147,7 +147,7 @@ void FixIndent::init()
error->all("Variable for fix indent is not equal style");
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -155,7 +155,7 @@ void FixIndent::init()
void FixIndent::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_langevin.cpp
View File

@ -211,7 +211,7 @@ void FixLangevin::init()
if (temperature && temperature->tempbias) which = BIAS;
else which = NOBIAS;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -219,7 +219,7 @@ void FixLangevin::init()
void FixLangevin::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/fix_lineforce.cpp
View File

@ -55,7 +55,7 @@ int FixLineForce::setmask()
void FixLineForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;

2
src/fix_move.cpp
View File

@ -360,7 +360,7 @@ void FixMove::init()
if (vzvarstr && vzvarstyle == ATOM) velocityflag = 1;
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}

4
src/fix_nh.cpp
View File

@ -608,7 +608,7 @@ void FixNH::init()
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
if (strcmp(update->integrate_style,"respa") == 0) {
if (strstr(update->integrate_style,"respa")) {
nlevels_respa = ((Respa *) update->integrate)->nlevels;
step_respa = ((Respa *) update->integrate)->step;
dto = 0.5*step_respa[0];
@ -1556,7 +1556,7 @@ void FixNH::reset_dt()
// If using respa, then remap is performed in innermost level
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
dto = 0.5*step_respa[0];
p_freq_max = 0.0;

2
src/fix_nve.cpp
View File

@ -52,7 +52,7 @@ void FixNVE::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
}

2
src/fix_nve_limit.cpp
View File

@ -62,7 +62,7 @@ void FixNVELimit::init()
vlimitsq = (xlimit/dtv) * (xlimit/dtv);
ncount = 0;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
}

2
src/fix_nve_noforce.cpp
View File

@ -47,7 +47,7 @@ void FixNVENoforce::init()
{
dtv = update->dt;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
}

4
src/fix_orient_fcc.cpp
View File

@ -193,7 +193,7 @@ int FixOrientFCC::setmask()
void FixOrientFCC::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// need a full neighbor list, built whenever re-neighboring occurs
@ -216,7 +216,7 @@ void FixOrientFCC::init_list(int id, NeighList *ptr)
void FixOrientFCC::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/fix_planeforce.cpp
View File

@ -55,7 +55,7 @@ int FixPlaneForce::setmask()
void FixPlaneForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
int nlevels_respa = ((Respa *) update->integrate)->nlevels;

2
src/fix_rigid.cpp
View File

@ -501,7 +501,7 @@ void FixRigid::init()
dtf = 0.5 * update->dt * force->ftm2v;
dtq = 0.5 * update->dt;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
// extended = 1 if any particle in a rigid body is finite size

4
src/fix_setforce.cpp
View File

@ -163,7 +163,7 @@ void FixSetForce::init()
varflag = EQUAL;
else varflag = CONSTANT;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
// cannot use non-zero forces for a minimization since no energy is integrated
@ -186,7 +186,7 @@ void FixSetForce::init()
void FixSetForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else
for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {

6
src/fix_shake.cpp
View File

@ -304,7 +304,7 @@ void FixShake::init()
// could have changed locations in fix list since created
// set ptrs to rRESPA variables
if (strcmp(update->integrate_style,"respa") == 0) {
if (strstr(update->integrate_style,"respa")) {
for (i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"RESPA") == 0) ifix_respa = i;
nlevels_respa = ((Respa *) update->integrate)->nlevels;
@ -399,7 +399,7 @@ void FixShake::setup(int vflag)
// half timestep constraint on pre-step, full timestep thereafter
if (strcmp(update->integrate_style,"verlet") == 0) {
if (strstr(update->integrate_style,"verlet")) {
dtv = update->dt;
dtfsq = 0.5 * update->dt * update->dt * force->ftm2v;
post_force(vflag);
@ -2417,7 +2417,7 @@ void FixShake::unpack_comm(int n, int first, double *buf)
void FixShake::reset_dt()
{
if (strcmp(update->integrate_style,"verlet") == 0) {
if (strstr(update->integrate_style,"verlet")) {
dtv = update->dt;
dtfsq = update->dt * update->dt * force->ftm2v;
} else {

4
src/fix_spring.cpp
View File

@ -130,7 +130,7 @@ void FixSpring::init()
masstotal = group->mass(igroup);
if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -138,7 +138,7 @@ void FixSpring::init()
void FixSpring::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_spring_rg.cpp
View File

@ -68,7 +68,7 @@ void FixSpringRG::init()
rg0_flag = 0;
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -76,7 +76,7 @@ void FixSpringRG::init()
void FixSpringRG::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_spring_self.cpp
View File

@ -106,7 +106,7 @@ int FixSpringSelf::setmask()
void FixSpringSelf::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -114,7 +114,7 @@ void FixSpringSelf::init()
void FixSpringSelf::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_store_force.cpp
View File

@ -67,7 +67,7 @@ int FixStoreForce::setmask()
void FixStoreForce::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -75,7 +75,7 @@ void FixStoreForce::init()
void FixStoreForce::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/fix_tmd.cpp
View File

@ -175,7 +175,7 @@ void FixTMD::init()
dtv = update->dt;
dtf = update->dt * force->ftm2v;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
step_respa = ((Respa *) update->integrate)->step;
}

4
src/fix_ttm.cpp
View File

@ -213,7 +213,7 @@ void FixTTM::init()
for (int iznode = 0; iznode < nznodes; iznode++)
net_energy_transfer_all[ixnode][iynode][iznode] = 0;
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -221,7 +221,7 @@ void FixTTM::init()
void FixTTM::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force_setup(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_viscous.cpp
View File

@ -71,7 +71,7 @@ int FixViscous::setmask()
void FixViscous::init()
{
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -79,7 +79,7 @@ void FixViscous::init()
void FixViscous::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_wall.cpp
View File

@ -195,7 +195,7 @@ void FixWall::init()
for (int m = 0; m < nwall; m++) precompute(m);
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -203,7 +203,7 @@ void FixWall::init()
void FixWall::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

4
src/fix_wall_region.cpp
View File

@ -149,7 +149,7 @@ void FixWallRegion::init()
offset = coeff3*r4inv*r4inv*rinv - coeff4*r2inv*rinv;
}
if (strcmp(update->integrate_style,"respa") == 0)
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
}
@ -157,7 +157,7 @@ void FixWallRegion::init()
void FixWallRegion::setup(int vflag)
{
if (strcmp(update->integrate_style,"verlet") == 0)
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
else {
((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);

2
src/neighbor.cpp
View File

@ -317,7 +317,7 @@ void Neighbor::init()
// rRESPA cutoffs
int respa = 0;
if (update->whichflag == 1 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
}

4
src/pair_lj96_cut.cpp
View File

@ -490,7 +490,7 @@ void PairLJ96Cut::init_style()
int irequest;
if (update->whichflag == 1 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -524,7 +524,7 @@ void PairLJ96Cut::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;

4
src/pair_lj_cut.cpp
View File

@ -484,7 +484,7 @@ void PairLJCut::init_style()
int irequest;
if (update->whichflag == 1 && strcmp(update->integrate_style,"respa") == 0) {
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
@ -518,7 +518,7 @@ void PairLJCut::init_style()
// set rRESPA cutoffs
if (strcmp(update->integrate_style,"respa") == 0 &&
if (strstr(update->integrate_style,"respa") &&
((Respa *) update->integrate)->level_inner >= 0)
cut_respa = ((Respa *) update->integrate)->cutoff;
else cut_respa = NULL;