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whitespace fixes

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This commit is contained in:
Axel Kohlmeyer
2020-07-16 19:00:22 -04:00
parent 31cfc99ad9
commit e98056c0e8
14 changed files with 98 additions and 98 deletions
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56
src/KIM/kim_interactions.cpp
View File

@ -302,40 +302,40 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons
if(nocomment) { if(nocomment) {
if (strcmp(key,"pair") == 0) { if (strcmp(key,"pair") == 0) {
species1 = strtok(ptr," \t"); species1 = strtok(ptr," \t");
species2 = strtok(NULL," \t"); species2 = strtok(NULL," \t");
the_rest = strtok(NULL,"\n"); the_rest = strtok(NULL,"\n");
for (int type_a = 0; type_a < atom->ntypes; ++type_a) { for (int type_a = 0; type_a < atom->ntypes; ++type_a) {
for (int type_b = type_a; type_b < atom->ntypes; ++type_b) { for (int type_b = type_a; type_b < atom->ntypes; ++type_b) {
if(((strcmp(species[type_a],species1) == 0) && if(((strcmp(species[type_a],species1) == 0) &&
(strcmp(species[type_b],species2) == 0)) (strcmp(species[type_b],species2) == 0))
|| ||
((strcmp(species[type_b],species1) == 0) && ((strcmp(species[type_b],species1) == 0) &&
(strcmp(species[type_a],species2) == 0)) (strcmp(species[type_a],species2) == 0))
) { ) {
char pair_command[MAXLINE]; char pair_command[MAXLINE];
sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1, sprintf(pair_command,"pair_coeff %i %i %s",type_a+1,type_b+1,
the_rest); the_rest);
input->one(pair_command); input->one(pair_command);
} }
} }
} }
} }
else if (strcmp(key,"charge") == 0) { else if (strcmp(key,"charge") == 0) {
species1 = strtok(ptr," \t"); species1 = strtok(ptr," \t");
the_rest = strtok(NULL,"\n"); the_rest = strtok(NULL,"\n");
for (int type_a = 0; type_a < atom->ntypes; ++type_a) { for (int type_a = 0; type_a < atom->ntypes; ++type_a) {
if(strcmp(species[type_a],species1) == 0) { if(strcmp(species[type_a],species1) == 0) {
char pair_command[MAXLINE]; char pair_command[MAXLINE];
sprintf(pair_command,"set type %i charge %s",type_a+1,the_rest); sprintf(pair_command,"set type %i charge %s",type_a+1,the_rest);
input->one(pair_command); input->one(pair_command);
} }
} }
} }
else{ else{
error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command"); error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command");
} }
} }
} }

8
src/USER-MISC/fix_npt_cauchy.cpp
View File

@ -2770,10 +2770,10 @@ void FixNPTCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3],
n=uv(jj,2); n=uv(jj,2);
dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m); dsds(ii,jj) = Fi(i,m)*Fi(j,n) + Fi(i,n)*Fi(j,m) + Fi(j,m)*Fi(i,n) + Fi(j,n)*Fi(i,m);
for(int l = 1;l <= 3;l++) { for(int l = 1;l <= 3;l++) {
for(int k = 1;k <= 3;k++) { for(int k = 1;k <= 3;k++) {
dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)* dsdf(ii,jj) = dsdf(ii,jj) + cauchy(k,l)*
( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) ); ( Fi(i,k)*Fi(j,l)*Fi(n,m) - Fi(i,m)*Fi(j,l)*Fi(n,k) - Fi(i,k)*Fi(j,m)*Fi(n,l) );
} }
} }
} }
} }